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PUBCHEM-ZINC06322157

 MMsINC code: MMs03674119
Type: Neutral
Formula: C14H20N2O3
SMILES:   OC(Cc1ccc([N+](=O)[O-])cc1)CN1CCCCC1
InChI:   InChI=1/C14H20N2O3/c17-14(11-15-8-2-1-3-9-15)10-12-4-6-13(7-5-12)16(18)19/h4-7,14,17H,1-3,8-11H2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.325 g/mol  logS: -2.65964  SlogP: 1.98407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749358  Sterimol/B1: 2.50994  Sterimol/B2: 3.59283  Sterimol/B3: 4.28666
  Sterimol/B4: 4.56942  Sterimol/L: 15.7852 
 
 Surface and Volume Properties
  Accessible surface: 508.865  Positive charged surface: 324.793  Negative charged surface: 184.072  Volume: 258.375
  Hydrophobic surface: 393  Hydrophilic surface: 115.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03674120
PUBCHEM-ZINC06322157