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ENAMINE-ZINC02627008

 MMsINC code: MMs01259498
Type: Neutral
Formula: C21H21N3O6
SMILES:   O1c2c(cc([N+](=O)[O-])cc2CN2C(=O)C(NC2=O)(CCC)c2ccccc2)COC1
InChI:   InChI=1/C21H21N3O6/c1-2-8-21(16-6-4-3-5-7-16)19(25)23(20(26)22-21)11-14-9-17(24(27)28)10-15-12-29-13-30-18(14)15/h3-7,9-10H,2,8,11-13H2,1H3,(H,22,26)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=76.1054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.414 g/mol  logS: -5.42564  SlogP: 4.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193153  Sterimol/B1: 2.34901  Sterimol/B2: 2.35642  Sterimol/B3: 7.47871
  Sterimol/B4: 7.75347  Sterimol/L: 15.8947 
 
 Surface and Volume Properties
  Accessible surface: 623.1  Positive charged surface: 366.827  Negative charged surface: 256.273  Volume: 364.625
  Hydrophobic surface: 403.403  Hydrophilic surface: 219.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.