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CHEMDIV-ZINC00956110

 MMsINC code: MMs00860307
Type: Neutral
Formula: C24H25NO5
SMILES:   O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OCC(=O)NC1CCCCC1)cc2
InChI:   InChI=1/C24H25NO5/c1-16-6-5-9-19(12-16)30-22-14-29-21-13-18(10-11-20(21)24(22)27)28-15-23(26)25-17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -6.46854  SlogP: 4.31822  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0303101  Sterimol/B1: 2.28932  Sterimol/B2: 2.65665  Sterimol/B3: 6.10506
  Sterimol/B4: 6.14896  Sterimol/L: 23.1184 
 
 Surface and Volume Properties
  Accessible surface: 717.257  Positive charged surface: 459.971  Negative charged surface: 257.286  Volume: 389.75
  Hydrophobic surface: 621.966  Hydrophilic surface: 95.291
 
 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.