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AURORAFEINCHEMIE-ZINC02102702

 MMsINC code: MMs00449960
Type: Neutral
Formula: C21H19NO6
SMILES:   O1c2c(ccc(O)c2C)C(=CC1=O)CC(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C21H19NO6/c1-12-17(23)8-7-15-14(11-19(25)28-20(12)15)10-18(24)22-16(21(26)27)9-13-5-3-2-4-6-13/h2-8,11,16,23H,9-10H2,1H3,(H,22,24)(H,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.384 g/mol  logS: -4.45881  SlogP: 2.20519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100943  Sterimol/B1: 2.76705  Sterimol/B2: 4.87809  Sterimol/B3: 5.42866
  Sterimol/B4: 6.11168  Sterimol/L: 14.324 
 
 Surface and Volume Properties
  Accessible surface: 627.214  Positive charged surface: 360.966  Negative charged surface: 266.247  Volume: 346.125
  Hydrophobic surface: 411.564  Hydrophilic surface: 215.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00449961
AURORAFEINCHEMIE-ZINC02102702