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CHEMBRIDGE-ZINC02334666

 MMsINC code: MMs00707521
Type: Neutral
Formula: C24H25NO6
SMILES:   O1c2c(ccc(OC(=O)CCNC(OCc3ccccc3)=O)c2)C(C)=C(CCC)C1=O
InChI:   InChI=1/C24H25NO6/c1-3-7-20-16(2)19-11-10-18(14-21(19)31-23(20)27)30-22(26)12-13-25-24(28)29-15-17-8-5-4-6-9-17/h4-6,8-11,14H,3,7,12-13,15H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.465 g/mol  logS: -6.39416  SlogP: 4.6675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158826  Sterimol/B1: 3.40028  Sterimol/B2: 3.50759  Sterimol/B3: 4.18248
  Sterimol/B4: 4.42555  Sterimol/L: 26.3532 
 
 Surface and Volume Properties
  Accessible surface: 762.453  Positive charged surface: 464.506  Negative charged surface: 297.946  Volume: 401.25
  Hydrophobic surface: 583.383  Hydrophilic surface: 179.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.