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CHEMBRIDGE-ZINC04954559

 MMsINC code: MMs00814635
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)=170.475 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: 0.247423  Sterimol/B1: 3.16771  Sterimol/B2: 3.42171  Sterimol/B3: 4.73326
  Sterimol/B4: 6.29617  Sterimol/L: 12.2335 
 
 Surface and Volume Properties
  Accessible surface: 454.13  Positive charged surface: 291.146  Negative charged surface: 162.985  Volume: 257.25
  Hydrophobic surface: 325.831  Hydrophilic surface: 128.299
 
 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


MMs00814636
CHEMBRIDGE-ZINC04954559