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CHEMBRIDGE-ZINC01189211

 MMsINC code: MMs00684299
Type: Neutral
Formula: C20H17N3O8
SMILES:   O1c2cc(ccc2OC1)COC(=O)C=1C(NC(=O)NC=1C)c1cc([N+](=O)[O-])c(O
)cc1
InChI:   InChI=1/C20H17N3O8/c1-10-17(19(25)29-8-11-2-5-15-16(6-11)31-9-30-15)18(22-20(26)21-10)12-3-4-14(24)13(7-12)23(27)28/h2-7,18,24H,8-9H2,1H3,(H2,21,22,26)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=75.4214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.369 g/mol  logS: -4.66884  SlogP: 2.7623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155509  Sterimol/B1: 2.29303  Sterimol/B2: 4.08417  Sterimol/B3: 4.70932
  Sterimol/B4: 10.181  Sterimol/L: 15.8059 
 
 Surface and Volume Properties
  Accessible surface: 622.205  Positive charged surface: 341.931  Negative charged surface: 280.273  Volume: 359
  Hydrophobic surface: 333.805  Hydrophilic surface: 288.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.