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IBS-ZINC02225258

 MMsINC code: MMs01808336
Type: Neutral
Formula: C27H25N3O5
SMILES:   O(C)c1cc(ccc1OC)CCN1C(c2c(n[nH]c2-c2ccccc2O)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C27H25N3O5/c1-34-21-11-10-16(14-22(21)35-2)12-13-30-26(17-6-5-7-18(31)15-17)23-24(28-29-25(23)27(30)33)19-8-3-4-9-20(19)32/h3-11,14-15,26,31-32H,12-13H2,1-2H3,(H,28,29)/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=165.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.513 g/mol  logS: -5.50569  SlogP: 4.38847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999269  Sterimol/B1: 3.17111  Sterimol/B2: 3.84944  Sterimol/B3: 6.4514
  Sterimol/B4: 8.25152  Sterimol/L: 18.7119 
 
 Surface and Volume Properties
  Accessible surface: 737.047  Positive charged surface: 502.892  Negative charged surface: 234.155  Volume: 441.125
  Hydrophobic surface: 552.852  Hydrophilic surface: 184.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.