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IBS-ZINC02324942

 MMsINC code: MMs01832666
Type: Neutral
Formula: C23H25N3O6
SMILES:   O(C)c1c(OC)cc(cc1OC)C1N(CCCO)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C23H25N3O6/c1-30-16-11-13(12-17(31-2)22(16)32-3)21-18-19(14-7-4-5-8-15(14)28)24-25-20(18)23(29)26(21)9-6-10-27/h4-5,7-8,11-12,21,27-28H,6,9-10H2,1-3H3,(H,24,25)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=158.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.468 g/mol  logS: -4.08788  SlogP: 2.8312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.38253  Sterimol/B1: 2.19397  Sterimol/B2: 5.57725  Sterimol/B3: 7.45177
  Sterimol/B4: 8.58762  Sterimol/L: 15.0974 
 
 Surface and Volume Properties
  Accessible surface: 687.112  Positive charged surface: 518.289  Negative charged surface: 168.823  Volume: 404.125
  Hydrophobic surface: 486.592  Hydrophilic surface: 200.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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.