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ENAMINE-ZINC02664625

 MMsINC code: MMs01284468
Type: Neutral
Formula: C25H25NO7
SMILES:   o1cccc1Cn1c(C)c(cc1C)C(=O)COC(=O)CCC(=O)c1cc2OCCOc2cc1
InChI:   InChI=1/C25H25NO7/c1-16-12-20(17(2)26(16)14-19-4-3-9-30-19)22(28)15-33-25(29)8-6-21(27)18-5-7-23-24(13-18)32-11-10-31-23/h3-5,7,9,12-13H,6,8,10-11,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.475 g/mol  logS: -4.69413  SlogP: 4.17284  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0231277  Sterimol/B1: 2.29808  Sterimol/B2: 3.1762  Sterimol/B3: 5.1547
  Sterimol/B4: 7.01496  Sterimol/L: 24.4502 
 
 Surface and Volume Properties
  Accessible surface: 762.078  Positive charged surface: 476.163  Negative charged surface: 285.915  Volume: 423.375
  Hydrophobic surface: 620.648  Hydrophilic surface: 141.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.