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PUBCHEM-ZINC00579310

 MMsINC code: MMs02709125
Type: Neutral
Formula: C10H13NO
SMILES:   O=C(NCC)c1cc(ccc1)C
InChI:   InChI=1/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)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)=25.7455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -2.33214  SlogP: 1.74472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190813  Sterimol/B1: 2.37508  Sterimol/B2: 2.51137  Sterimol/B3: 4.02046
  Sterimol/B4: 4.2362  Sterimol/L: 13.2606 
 
 Surface and Volume Properties
  Accessible surface: 389.718  Positive charged surface: 247.468  Negative charged surface: 142.25  Volume: 176.375
  Hydrophobic surface: 323.486  Hydrophilic surface: 66.232
 
 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.