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IBS-ZINC00549132

 MMsINC code: MMs01753518
Type: Neutral
Formula: C17H23NO3
SMILES:   O(CC)c1cc2c(n(C(C)C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C17H23NO3/c1-6-20-13-8-9-15-14(10-13)16(17(19)21-7-2)12(5)18(15)11(3)4/h8-11H,6-7H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -3.62313  SlogP: 4.20152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087492  Sterimol/B1: 3.25892  Sterimol/B2: 3.71797  Sterimol/B3: 3.81181
  Sterimol/B4: 9.42841  Sterimol/L: 14.4294 
 
 Surface and Volume Properties
  Accessible surface: 572.93  Positive charged surface: 374.498  Negative charged surface: 193.327  Volume: 301.125
  Hydrophobic surface: 442.298  Hydrophilic surface: 130.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.