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CHEMBRIDGE-ZINC04954544

 MMsINC code: MMs00814631
Type: Neutral
Formula: C15H20N2O3
SMILES:   OC12C(CCCC1)C(NCC2)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H20N2O3/c18-15-8-2-1-3-13(15)14(16-10-9-15)11-4-6-12(7-5-11)17(19)20/h4-7,13-14,16,18H,1-3,8-10H2/t13-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -3.40938  SlogP: 2.646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137521  Sterimol/B1: 2.40433  Sterimol/B2: 4.76656  Sterimol/B3: 4.79613
  Sterimol/B4: 5.35492  Sterimol/L: 13.7342 
 
 Surface and Volume Properties
  Accessible surface: 478.557  Positive charged surface: 311.349  Negative charged surface: 167.208  Volume: 263.75
  Hydrophobic surface: 348.856  Hydrophilic surface: 129.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00814632
CHEMBRIDGE-ZINC04954544