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ASINEX-ZINC04245162

 MMsINC code: MMs00321502
Type: Neutral
Formula: C14H15NO2
SMILES:   OC(=O)C1Nc2c(cc(cc2)C)C2C1CC=C2
InChI:   InChI=1/C14H15NO2/c1-8-5-6-12-11(7-8)9-3-2-4-10(9)13(15-12)14(16)17/h2-3,5-7,9-10,13,15H,4H2,1H3,(H,16,17)/t9-,10-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -2.32244  SlogP: 2.53342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470367  Sterimol/B1: 2.70772  Sterimol/B2: 3.14845  Sterimol/B3: 4.66124
  Sterimol/B4: 5.07583  Sterimol/L: 12.9993 
 
 Surface and Volume Properties
  Accessible surface: 433.621  Positive charged surface: 270.47  Negative charged surface: 163.151  Volume: 224.375
  Hydrophobic surface: 295.667  Hydrophilic surface: 137.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00321503
ASINEX-ZINC04245162