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PUBCHEM-ZINC03181591

 MMsINC code: MMs03005751
Type: Neutral
Formula: C12H15NO
SMILES:   O=C(NCC)C1CC1c1ccccc1
InChI:   InChI=1/C12H15NO/c1-2-13-12(14)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,13,14)/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.258 g/mol  logS: -1.90134  SlogP: 1.9262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079388  Sterimol/B1: 2.53499  Sterimol/B2: 3.36821  Sterimol/B3: 3.92742
  Sterimol/B4: 4.74252  Sterimol/L: 14.6834 
 
 Surface and Volume Properties
  Accessible surface: 433.348  Positive charged surface: 272.601  Negative charged surface: 160.747  Volume: 205
  Hydrophobic surface: 344.604  Hydrophilic surface: 88.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.