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PUBCHEM-ZINC01998674

 MMsINC code: MMs02841094
Type: Neutral
Formula: C10H15NO2
SMILES:   Oc1cc(ccc1)C(O)C(NC)C
InChI:   InChI=1/C10H15NO2/c1-7(11-2)10(13)8-4-3-5-9(12)6-8/h3-7,10-13H,1-2H3/t7-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.8881  SlogP: 1.129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118795  Sterimol/B1: 2.29464  Sterimol/B2: 2.50255  Sterimol/B3: 4.47908
  Sterimol/B4: 5.24197  Sterimol/L: 12.1634 
 
 Surface and Volume Properties
  Accessible surface: 388.788  Positive charged surface: 268.399  Negative charged surface: 120.39  Volume: 188.125
  Hydrophobic surface: 262.82  Hydrophilic surface: 125.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02841095
PUBCHEM-ZINC01998674