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ASINEX-ZINC00778947

 MMsINC code: MMs00158731
Type: Tautomer
Formula: C23H23NO6
SMILES:   O=C1/C(=C(\O)/c2ccc(cc2)C)/C(N(CC(O)C)C1=O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C23H23NO6/c1-13-4-6-16(7-5-13)20(26)18-19(24(12-14(2)25)22(28)21(18)27)15-8-10-17(11-9-15)23(29)30-3/h4-11,14,19,25-26H,12H2,1-3H3/b20-18+/t14-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -4.84292  SlogP: 2.67962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100314  Sterimol/B1: 2.70629  Sterimol/B2: 5.39601  Sterimol/B3: 5.51089
  Sterimol/B4: 7.09661  Sterimol/L: 17.1245 
 
 Surface and Volume Properties
  Accessible surface: 666.225  Positive charged surface: 421.172  Negative charged surface: 245.053  Volume: 382.75
  Hydrophobic surface: 492.74  Hydrophilic surface: 173.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00158728
ASINEX-ZINC00778947