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PUBCHEM-ZINC00366964

 MMsINC code: MMs02664604
Type: Neutral
Formula: C14H15NO2
SMILES:   OC(=O)C1CCc2[nH]c3c(c2C1C)cccc3
InChI:   InChI=1/C14H15NO2/c1-8-9(14(16)17)6-7-12-13(8)10-4-2-3-5-11(10)15-12/h2-5,8-9,15H,6-7H2,1H3,(H,16,17)/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -2.51591  SlogP: 2.91837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492702  Sterimol/B1: 2.13556  Sterimol/B2: 2.52907  Sterimol/B3: 3.60669
  Sterimol/B4: 6.66188  Sterimol/L: 13.6703 
 
 Surface and Volume Properties
  Accessible surface: 416.552  Positive charged surface: 267.302  Negative charged surface: 145.191  Volume: 221.875
  Hydrophobic surface: 289.807  Hydrophilic surface: 126.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02664605
PUBCHEM-ZINC00366964