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PUBCHEM-ZINC06068344

 MMsINC code: MMs03521253
Type: Neutral
Formula: C14H21NO2
SMILES:   OC1CCCCC1C(NC)c1cc(O)ccc1
InChI:   InChI=1/C14H21NO2/c1-15-14(10-5-4-6-11(16)9-10)12-7-2-3-8-13(12)17/h4-6,9,12-17H,2-3,7-8H2,1H3/t12-,13+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -1.90659  SlogP: 2.2993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214494  Sterimol/B1: 2.05251  Sterimol/B2: 3.28009  Sterimol/B3: 4.38011
  Sterimol/B4: 7.30616  Sterimol/L: 12.1582 
 
 Surface and Volume Properties
  Accessible surface: 458.951  Positive charged surface: 352.305  Negative charged surface: 106.647  Volume: 242.5
  Hydrophobic surface: 375.425  Hydrophilic surface: 83.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03521254
PUBCHEM-ZINC06068344