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PUBCHEM-ZINC06404011

 MMsINC code: MMs03708600
Type: Neutral
Formula: C21H29NO3
SMILES:   Oc1cc2CCC3C4CCC(NC(OCC)=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C21H29NO3/c1-3-25-20(24)22-19-9-8-18-17-6-4-13-12-14(23)5-7-15(13)16(17)10-11-21(18,19)2/h5,7,12,16-19,23H,3-4,6,8-11H2,1-2H3,(H,22,24)/t16-,17-,18+,19+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.467 g/mol  logS: -4.99753  SlogP: 4.36297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671  Sterimol/B1: 2.40785  Sterimol/B2: 3.37564  Sterimol/B3: 4.66871
  Sterimol/B4: 7.12759  Sterimol/L: 17.8856 
 
 Surface and Volume Properties
  Accessible surface: 596.178  Positive charged surface: 428.63  Negative charged surface: 167.548  Volume: 345.75
  Hydrophobic surface: 465.714  Hydrophilic surface: 130.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.