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PUBCHEM-ZINC04655693

 MMsINC code: MMs03147778
Type: Neutral
Formula: C12H19NO2
SMILES:   O(C(C(NCCO)C)c1ccccc1)C
InChI:   InChI=1/C12H19NO2/c1-10(13-8-9-14)12(15-2)11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3/t10-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.39269  SlogP: 1.44  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161127  Sterimol/B1: 2.0883  Sterimol/B2: 2.37803  Sterimol/B3: 5.37764
  Sterimol/B4: 6.07464  Sterimol/L: 13.7758 
 
 Surface and Volume Properties
  Accessible surface: 457.764  Positive charged surface: 348.323  Negative charged surface: 109.441  Volume: 225.5
  Hydrophobic surface: 375.378  Hydrophilic surface: 82.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03147779
PUBCHEM-ZINC04655693