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ENAMINE-ZINC02617628

 MMsINC code: MMs01253423
Type: Neutral
Formula: C21H20N2O7
SMILES:   O1c2c(cc([N+](=O)[O-])cc2COC(=O)C2CC(=O)N(C2)Cc2ccccc2)COC1
InChI:   InChI=1/C21H20N2O7/c24-19-8-15(10-22(19)9-14-4-2-1-3-5-14)21(25)29-12-17-7-18(23(26)27)6-16-11-28-13-30-20(16)17/h1-7,15H,8-13H2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=70.4368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.398 g/mol  logS: -4.19948  SlogP: 3.3524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724146  Sterimol/B1: 2.53552  Sterimol/B2: 3.56491  Sterimol/B3: 4.1468
  Sterimol/B4: 9.09589  Sterimol/L: 15.2806 
 
 Surface and Volume Properties
  Accessible surface: 659.678  Positive charged surface: 406.172  Negative charged surface: 253.506  Volume: 366.375
  Hydrophobic surface: 457.844  Hydrophilic surface: 201.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.