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IBS-ZINC04085467

 MMsINC code: MMs01879608
Type: Neutral
Formula: C25H25NO5
SMILES:   O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CCC(=O)NCC(O)c2ccccc2)C1=O
InChI:   InChI=1/C25H25NO5/c1-14-16(3)30-22-12-23-20(11-19(14)22)15(2)18(25(29)31-23)9-10-24(28)26-13-21(27)17-7-5-4-6-8-17/h4-8,11-12,21,27H,9-10,13H2,1-3H3,(H,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -6.53195  SlogP: 4.46764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240643  Sterimol/B1: 2.05892  Sterimol/B2: 3.66842  Sterimol/B3: 3.74012
  Sterimol/B4: 7.71762  Sterimol/L: 23.6593 
 
 Surface and Volume Properties
  Accessible surface: 723.734  Positive charged surface: 419.178  Negative charged surface: 298.75  Volume: 401.375
  Hydrophobic surface: 576.897  Hydrophilic surface: 146.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.