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CHEMBRIDGE-ZINC04954513

 MMsINC code: MMs00814619
Type: Neutral
Formula: C15H20N2O3
SMILES:   OC12C(CCCC1)C(NCC2)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H20N2O3/c18-15-7-2-1-6-13(15)14(16-9-8-15)11-4-3-5-12(10-11)17(19)20/h3-5,10,13-14,16,18H,1-2,6-9H2/t13-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.991 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: 0.24517  Sterimol/B1: 2.54661  Sterimol/B2: 3.72197  Sterimol/B3: 4.10595
  Sterimol/B4: 7.3716  Sterimol/L: 12.4503 
 
 Surface and Volume Properties
  Accessible surface: 452.906  Positive charged surface: 289.895  Negative charged surface: 163.012  Volume: 257
  Hydrophobic surface: 326.935  Hydrophilic surface: 125.971
 
 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


MMs00814620
CHEMBRIDGE-ZINC04954513