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PUBCHEM-ZINC06116199

 MMsINC code: MMs03545095
Type: Neutral
Formula: C10H15NO2
SMILES:   OC(CNCCO)c1ccccc1
InChI:   InChI=1/C10H15NO2/c12-7-6-11-8-10(13)9-4-2-1-3-5-9/h1-5,10-13H,6-8H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.7203  SlogP: 0.3974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709773  Sterimol/B1: 2.50715  Sterimol/B2: 3.59952  Sterimol/B3: 3.69516
  Sterimol/B4: 4.10527  Sterimol/L: 13.6567 
 
 Surface and Volume Properties
  Accessible surface: 417.015  Positive charged surface: 286.321  Negative charged surface: 130.694  Volume: 189.375
  Hydrophobic surface: 311.329  Hydrophilic surface: 105.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03545096
PUBCHEM-ZINC06116199