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PUBCHEM-ZINC06869189

 MMsINC code: MMs03883405
Type: Neutral
Formula: C9H13NO
SMILES:   Oc1cc(ccc1N)CCC
InChI:   InChI=1/C9H13NO/c1-2-3-7-4-5-8(10)9(11)6-7/h4-6,11H,2-3,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.209 g/mol  logS: -2.24817  SlogP: 1.92687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564812  Sterimol/B1: 2.4202  Sterimol/B2: 3.1321  Sterimol/B3: 3.7711
  Sterimol/B4: 3.98547  Sterimol/L: 11.8246 
 
 Surface and Volume Properties
  Accessible surface: 365.232  Positive charged surface: 253.492  Negative charged surface: 111.74  Volume: 160.125
  Hydrophobic surface: 237.841  Hydrophilic surface: 127.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.