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CHEMBLOCK-ZINC04357686

 MMsINC code: MMs00548956
Type: Neutral
Formula: C18H28N2O7
SMILES:   O1C(C)C(O)C(O)C(O)C1Nc1ccccc1NC1OC(CC(O)C1O)C
InChI:   InChI=1/C18H28N2O7/c1-8-7-12(21)14(23)17(26-8)19-10-5-3-4-6-11(10)20-18-16(25)15(24)13(22)9(2)27-18/h3-6,8-9,12-25H,7H2,1-2H3/t8-,9+,12-,13-,14+,15-,16-,17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=150.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.429 g/mol  logS: -1.16571  SlogP: -0.8054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118328  Sterimol/B1: 2.07392  Sterimol/B2: 4.90671  Sterimol/B3: 5.73545
  Sterimol/B4: 6.18678  Sterimol/L: 15.9012 
 
 Surface and Volume Properties
  Accessible surface: 643.395  Positive charged surface: 458.013  Negative charged surface: 185.381  Volume: 350.25
  Hydrophobic surface: 390.051  Hydrophilic surface: 253.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.