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NCID-ZINC04706177

 MMsINC code: MMs02394812
Type: Neutral
Formula: C15H21NO4
SMILES:   O1C(CCC)C(COC1c1cc([N+](=O)[O-])ccc1)CC
InChI:   InChI=1/C15H21NO4/c1-3-6-14-11(4-2)10-19-15(20-14)12-7-5-8-13(9-12)16(17)18/h5,7-9,11,14-15H,3-4,6,10H2,1-2H3/t11-,14-,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.336 g/mol  logS: -4.42648  SlogP: 3.9306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128242  Sterimol/B1: 2.52632  Sterimol/B2: 3.60976  Sterimol/B3: 3.93126
  Sterimol/B4: 8.22504  Sterimol/L: 14.8519 
 
 Surface and Volume Properties
  Accessible surface: 521.195  Positive charged surface: 316.989  Negative charged surface: 204.206  Volume: 273.375
  Hydrophobic surface: 388.194  Hydrophilic surface: 133.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.