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CHEMBLOCK-ZINC03132362

 MMsINC code: MMs00537024
Type: Neutral
Formula: C12H13NO
SMILES:   OC1CCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C12H13NO/c14-11-7-3-5-9-8-4-1-2-6-10(8)13-12(9)11/h1-2,4,6,11,13-14H,3,5,7H2/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.242 g/mol  logS: -2.18613  SlogP: 2.63307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534831  Sterimol/B1: 2.84673  Sterimol/B2: 2.92173  Sterimol/B3: 3.15706
  Sterimol/B4: 4.92923  Sterimol/L: 11.9022 
 
 Surface and Volume Properties
  Accessible surface: 387.128  Positive charged surface: 255.217  Negative charged surface: 126.068  Volume: 188.375
  Hydrophobic surface: 315.554  Hydrophilic surface: 71.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.