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PUBCHEM-ZINC04202900

 MMsINC code: MMs03099168
Type: Neutral
Formula: C12H17NO2
SMILES:   O1CC(N(CC1)Cc1ccccc1)CO
InChI:   InChI=1/C12H17NO2/c14-9-12-10-15-7-6-13(12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -1.34527  SlogP: 1.1461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144968  Sterimol/B1: 2.9014  Sterimol/B2: 3.99423  Sterimol/B3: 4.25443
  Sterimol/B4: 4.98488  Sterimol/L: 12.2506 
 
 Surface and Volume Properties
  Accessible surface: 415.361  Positive charged surface: 310.506  Negative charged surface: 104.855  Volume: 213.75
  Hydrophobic surface: 356.622  Hydrophilic surface: 58.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03099169
PUBCHEM-ZINC04202900