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NCID-ZINC05496262

 MMsINC code: MMs02467677
Type: Neutral
Formula: C12H17NO2
SMILES:   OC1(CCN(CC1O)C)c1ccccc1
InChI:   InChI=1/C12H17NO2/c1-13-8-7-12(15,11(14)9-13)10-5-3-2-4-6-10/h2-6,11,14-15H,7-9H2,1H3/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -1.20186  SlogP: 0.8821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152152  Sterimol/B1: 3.47207  Sterimol/B2: 3.5228  Sterimol/B3: 3.72351
  Sterimol/B4: 4.07102  Sterimol/L: 12.8851 
 
 Surface and Volume Properties
  Accessible surface: 412.228  Positive charged surface: 316.478  Negative charged surface: 95.7499  Volume: 211
  Hydrophobic surface: 350.408  Hydrophilic surface: 61.82
 
 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


MMs02467678
NCID-ZINC05496262