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CHEMBRIDGE-ZINC02999827

 MMsINC code: MMs00749155
Type: Neutral
Formula: C21H18N2O5
SMILES:   O=C1N(CCCO)C(=O)C2C1C1([N+](=O)[O-])c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C21H18N2O5/c24-11-5-10-22-19(25)17-16-12-6-1-3-8-14(12)21(23(27)28,18(17)20(22)26)15-9-4-2-7-13(15)16/h1-4,6-9,16-18,24H,5,10-11H2/t16-,17-,18-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=151.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.384 g/mol  logS: -4.1828  SlogP: 1.9609  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.201979  Sterimol/B1: 2.43331  Sterimol/B2: 3.53102  Sterimol/B3: 5.78442
  Sterimol/B4: 8.32448  Sterimol/L: 15.2506 
 
 Surface and Volume Properties
  Accessible surface: 578.942  Positive charged surface: 322.165  Negative charged surface: 256.777  Volume: 333.5
  Hydrophobic surface: 413.237  Hydrophilic surface: 165.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.