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PUBCHEM-ZINC05996425

 MMsINC code: MMs03480441
Type: Neutral
Formula: C10H15NO2
SMILES:   O(C)c1cc(ccc1)C(O)CNC
InChI:   InChI=1/C10H15NO2/c1-11-7-10(12)8-4-3-5-9(6-8)13-2/h3-6,10-12H,7H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.97322  SlogP: 1.0435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746567  Sterimol/B1: 2.14646  Sterimol/B2: 2.81587  Sterimol/B3: 4.25412
  Sterimol/B4: 4.96284  Sterimol/L: 13.6109 
 
 Surface and Volume Properties
  Accessible surface: 406.832  Positive charged surface: 311.109  Negative charged surface: 95.7225  Volume: 188.625
  Hydrophobic surface: 330.413  Hydrophilic surface: 76.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.