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AURORAFEINCHEMIE-ZINC04086371

 MMsINC code: MMs00468230
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)=108.351 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: 0.0599147  Sterimol/B1: 2.40214  Sterimol/B2: 3.63831  Sterimol/B3: 5.39091
  Sterimol/B4: 5.42135  Sterimol/L: 19.8252 
 
 Surface and Volume Properties
  Accessible surface: 642.76  Positive charged surface: 443.535  Negative charged surface: 199.226  Volume: 377.75
  Hydrophobic surface: 493.779  Hydrophilic surface: 148.981
 
 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


MMs00468231
AURORAFEINCHEMIE-ZINC04086371