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PUBCHEM-ZINC04904972

 MMsINC code: MMs03182636
Type: Neutral
Formula: C15H20N2O4
SMILES:   O=C1CC(N(CC1C)CC(O)c1cc([N+](=O)[O-])ccc1)C
InChI:   InChI=1/C15H20N2O4/c1-10-8-16(11(2)6-14(10)18)9-15(19)12-4-3-5-13(7-12)17(20)21/h3-5,7,10-11,15,19H,6,8-9H2,1-2H3/t10-,11+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.335 g/mol  logS: -2.61703  SlogP: 2.0231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830692  Sterimol/B1: 2.14672  Sterimol/B2: 2.50003  Sterimol/B3: 4.68501
  Sterimol/B4: 7.49381  Sterimol/L: 14.9946 
 
 Surface and Volume Properties
  Accessible surface: 522.604  Positive charged surface: 286.761  Negative charged surface: 235.843  Volume: 273.75
  Hydrophobic surface: 328.491  Hydrophilic surface: 194.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03182637
PUBCHEM-ZINC04904972