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AURORAFEINCHEMIE-ZINC02116920

 MMsINC code: MMs00450646
Type: Neutral
Formula: C23H29NO6
SMILES:   O1c2c(ccc(OC(C(=O)NCC3CCC(CC3)C(O)=O)C)c2)C(=CC1=O)CCC
InChI:   InChI=1/C23H29NO6/c1-3-4-17-11-21(25)30-20-12-18(9-10-19(17)20)29-14(2)22(26)24-13-15-5-7-16(8-6-15)23(27)28/h9-12,14-16H,3-8,13H2,1-2H3,(H,24,26)(H,27,28)/t14-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.486 g/mol  logS: -5.46657  SlogP: 3.5636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422856  Sterimol/B1: 2.56753  Sterimol/B2: 3.70452  Sterimol/B3: 6.19969
  Sterimol/B4: 6.5718  Sterimol/L: 22.1829 
 
 Surface and Volume Properties
  Accessible surface: 717.757  Positive charged surface: 465.397  Negative charged surface: 252.359  Volume: 399
  Hydrophobic surface: 478.744  Hydrophilic surface: 239.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00450647
AURORAFEINCHEMIE-ZINC02116920