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ENAMINE-ZINC03509529

 MMsINC code: MMs01481871
Type: Neutral
Formula: C18H19NO7
SMILES:   O(CC(OCCOc1ccc(OCC)cc1)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H19NO7/c1-2-23-14-7-9-15(10-8-14)24-11-12-25-18(20)13-26-17-6-4-3-5-16(17)19(21)22/h3-10H,2,11-13H2,1H3

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Potential Energy
Epot(MMFF94)=109.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.35 g/mol  logS: -4.85597  SlogP: 2.9945  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0228301  Sterimol/B1: 2.54662  Sterimol/B2: 3.86917  Sterimol/B3: 4.35327
  Sterimol/B4: 5.69116  Sterimol/L: 21.6277 
 
 Surface and Volume Properties
  Accessible surface: 661.764  Positive charged surface: 395.444  Negative charged surface: 266.32  Volume: 327
  Hydrophobic surface: 510.81  Hydrophilic surface: 150.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.