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IBS-ZINC04089999

 MMsINC code: MMs01880288
Type: Neutral
Formula: C25H25NO5
SMILES:   O1c2c(cc3c(occ3-c3ccccc3)c2C)C(C)=C(CCC(=O)NCCCO)C1=O
InChI:   InChI=1/C25H25NO5/c1-15-18(9-10-22(28)26-11-6-12-27)25(29)31-24-16(2)23-20(13-19(15)24)21(14-30-23)17-7-4-3-5-8-17/h3-5,7-8,13-14,27H,6,9-12H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -7.07881  SlogP: 4.37952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034354  Sterimol/B1: 2.47237  Sterimol/B2: 4.52027  Sterimol/B3: 5.60395
  Sterimol/B4: 7.3052  Sterimol/L: 21.363 
 
 Surface and Volume Properties
  Accessible surface: 728.782  Positive charged surface: 458.542  Negative charged surface: 265.351  Volume: 401.375
  Hydrophobic surface: 572.355  Hydrophilic surface: 156.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.