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PUBCHEM-ZINC00123158

 MMsINC code: MMs02634007
Type: Neutral
Formula: C9H13NO
SMILES:   Oc1ccc(cc1N)CCC
InChI:   InChI=1/C9H13NO/c1-2-3-7-4-5-9(11)8(10)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)=35.0709 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: 0.0552351  Sterimol/B1: 2.44081  Sterimol/B2: 3.05738  Sterimol/B3: 3.75216
  Sterimol/B4: 4.42025  Sterimol/L: 11.6761 
 
 Surface and Volume Properties
  Accessible surface: 364.815  Positive charged surface: 252.402  Negative charged surface: 112.412  Volume: 162.75
  Hydrophobic surface: 238.539  Hydrophilic surface: 126.276
 
 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.