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AURORAFEINCHEMIE-ZINC04086379

 MMsINC code: MMs00468236
Type: Neutral
Formula: C23H29NO5
SMILES:   O1C2C(CC3C(C2)(CCCC23OC2)C)C(CNCc2cc3OCOc3cc2)C1=O
InChI:   InChI=1/C23H29NO5/c1-22-5-2-6-23(12-28-23)20(22)8-15-16(21(25)29-19(15)9-22)11-24-10-14-3-4-17-18(7-14)27-13-26-17/h3-4,7,15-16,19-20,24H,2,5-6,8-13H2,1H3/t15-,16-,19-,20+,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.487 g/mol  logS: -4.04964  SlogP: 3.2983  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0925413  Sterimol/B1: 2.10955  Sterimol/B2: 3.37506  Sterimol/B3: 6.20919
  Sterimol/B4: 6.47504  Sterimol/L: 18.7663 
 
 Surface and Volume Properties
  Accessible surface: 635.114  Positive charged surface: 433.728  Negative charged surface: 201.386  Volume: 379.75
  Hydrophobic surface: 492.455  Hydrophilic surface: 142.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00468237
AURORAFEINCHEMIE-ZINC04086379