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NCID-ZINC01576492

 MMsINC code: MMs02235061
Type: Neutral
Formula: C22H25NO7
SMILES:   O(C)C1=CC=C2C(=CC1=O)C(NC(=O)CO)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H25NO7/c1-27-17-8-6-13-14(10-16(17)25)15(23-19(26)11-24)7-5-12-9-18(28-2)21(29-3)22(30-4)20(12)13/h6,8-10,15,24H,5,7,11H2,1-4H3,(H,23,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.442 g/mol  logS: -3.96849  SlogP: 1.55847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.251247  Sterimol/B1: 2.08905  Sterimol/B2: 3.70585  Sterimol/B3: 5.67288
  Sterimol/B4: 10.7032  Sterimol/L: 14.4444 
 
 Surface and Volume Properties
  Accessible surface: 658.823  Positive charged surface: 525.026  Negative charged surface: 133.797  Volume: 381.5
  Hydrophobic surface: 505.402  Hydrophilic surface: 153.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.