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CHEMBRIDGE-ZINC02875151

 MMsINC code: MMs00731556
Type: Neutral
Formula: C16H24N2O4
SMILES:   O1CCN(CC1)CCCCCCOc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H24N2O4/c19-18(20)15-7-3-4-8-16(15)22-12-6-2-1-5-9-17-10-13-21-14-11-17/h3-4,7-8H,1-2,5-6,9-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.378 g/mol  logS: -3.22194  SlogP: 2.8662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201376  Sterimol/B1: 2.89167  Sterimol/B2: 3.24331  Sterimol/B3: 3.43176
  Sterimol/B4: 5.90747  Sterimol/L: 19.4518 
 
 Surface and Volume Properties
  Accessible surface: 598.805  Positive charged surface: 426.753  Negative charged surface: 172.051  Volume: 302
  Hydrophobic surface: 505.775  Hydrophilic surface: 93.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00731557
CHEMBRIDGE-ZINC02875151