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PUBCHEM-ZINC04977739

 MMsINC code: MMs03187236
Type: Neutral
Formula: C10H15NO2
SMILES:   O(Cc1ccccc1)CC(N)CO
InChI:   InChI=1/C10H15NO2/c11-10(6-12)8-13-7-9-4-2-1-3-5-9/h1-5,10,12H,6-8,11H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.9899  SlogP: 0.7892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758073  Sterimol/B1: 2.26997  Sterimol/B2: 3.51733  Sterimol/B3: 3.87768
  Sterimol/B4: 4.06907  Sterimol/L: 14.2181 
 
 Surface and Volume Properties
  Accessible surface: 421.41  Positive charged surface: 293.069  Negative charged surface: 128.341  Volume: 190.625
  Hydrophobic surface: 307.783  Hydrophilic surface: 113.627
 
 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


MMs03187237
PUBCHEM-ZINC04977739