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IBS-ZINC06623918

 MMsINC code: MMs01957820
Type: Neutral
Formula: C25H25NO5
SMILES:   O1c2c(c3oc(C)c(c3c(c2)C)C)C(C)=C(CC(=O)NCC(O)c2ccccc2)C1=O
InChI:   InChI=1/C25H25NO5/c1-13-10-20-23(24-22(13)14(2)16(4)30-24)15(3)18(25(29)31-20)11-21(28)26-12-19(27)17-8-6-5-7-9-17/h5-10,19,27H,11-12H2,1-4H3,(H,26,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -7.12395  SlogP: 4.38596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626653  Sterimol/B1: 2.78602  Sterimol/B2: 3.42723  Sterimol/B3: 5.57362
  Sterimol/B4: 7.39038  Sterimol/L: 19.8659 
 
 Surface and Volume Properties
  Accessible surface: 715.268  Positive charged surface: 421.577  Negative charged surface: 287.634  Volume: 400.375
  Hydrophobic surface: 584.711  Hydrophilic surface: 130.557
 
 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.