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SIAL-ZINC00643203

 MMsINC code: MMs03913652
Type: Neutral
Formula: C20H19NO6
SMILES:   O1C(Cc2c(c(O)c(cc2)C(=O)NC(Cc2ccccc2)C(O)=O)C1=O)C
InChI:   InChI=1/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/t11-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.373 g/mol  logS: -3.88708  SlogP: 1.91924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089297  Sterimol/B1: 3.72174  Sterimol/B2: 4.45697  Sterimol/B3: 5.1141
  Sterimol/B4: 6.47899  Sterimol/L: 15.9945 
 
 Surface and Volume Properties
  Accessible surface: 606.386  Positive charged surface: 357.898  Negative charged surface: 248.488  Volume: 337.625
  Hydrophobic surface: 385.158  Hydrophilic surface: 221.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules


MMs03913653
SIAL-ZINC00643203