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PUBCHEM-ZINC04904969

 MMsINC code: MMs03182634
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1496 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: 0.0751483  Sterimol/B1: 2.3202  Sterimol/B2: 2.51076  Sterimol/B3: 4.24022
  Sterimol/B4: 7.02757  Sterimol/L: 15.4603 
 
 Surface and Volume Properties
  Accessible surface: 518.391  Positive charged surface: 294.231  Negative charged surface: 224.16  Volume: 277
  Hydrophobic surface: 332.389  Hydrophilic surface: 186.002
 
 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


MMs03182635
PUBCHEM-ZINC04904969