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NCID-ZINC00400034

 MMsINC code: MMs02216219
Type: Neutral
Formula: C10H13NO
SMILES:   O=C(Nc1ccc(cc1)C)CC
InChI:   InChI=1/C10H13NO/c1-3-10(12)11-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -2.27002  SlogP: 2.34352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307331  Sterimol/B1: 2.51442  Sterimol/B2: 2.93005  Sterimol/B3: 3.00028
  Sterimol/B4: 4.72519  Sterimol/L: 13.2816 
 
 Surface and Volume Properties
  Accessible surface: 387.334  Positive charged surface: 252.804  Negative charged surface: 134.53  Volume: 174.375
  Hydrophobic surface: 322.604  Hydrophilic surface: 64.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.