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PUBCHEM-ZINC06380220

 MMsINC code: MMs03693998
Type: Neutral
Formula: C14H21NO2
SMILES:   Oc1cc2CC(N(CCC)C)CCc2cc1O
InChI:   InChI=1/C14H21NO2/c1-3-6-15(2)12-5-4-10-8-13(16)14(17)9-11(10)7-12/h8-9,12,16-17H,3-7H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -1.50852  SlogP: 2.29684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847253  Sterimol/B1: 2.54855  Sterimol/B2: 3.17042  Sterimol/B3: 4.2927
  Sterimol/B4: 5.7434  Sterimol/L: 15.0544 
 
 Surface and Volume Properties
  Accessible surface: 472.687  Positive charged surface: 353.836  Negative charged surface: 118.851  Volume: 245.125
  Hydrophobic surface: 350.706  Hydrophilic surface: 121.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03693999
PUBCHEM-ZINC06380220