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IBS-ZINC04089309

 MMsINC code: MMs01880047
Type: Neutral
Formula: C24H23NO5
SMILES:   O1c2c(cc3c(occ3-c3ccccc3)c2)C(C)=C(CCC(=O)NCCCO)C1=O
InChI:   InChI=1/C24H23NO5/c1-15-17(8-9-23(27)25-10-5-11-26)24(28)30-22-13-21-19(12-18(15)22)20(14-29-21)16-6-3-2-4-7-16/h2-4,6-7,12-14,26H,5,8-11H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.45 g/mol  logS: -6.91834  SlogP: 4.0711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03197  Sterimol/B1: 2.53544  Sterimol/B2: 4.37556  Sterimol/B3: 5.42515
  Sterimol/B4: 6.30932  Sterimol/L: 21.413 
 
 Surface and Volume Properties
  Accessible surface: 702.154  Positive charged surface: 423.892  Negative charged surface: 273.267  Volume: 385.75
  Hydrophobic surface: 533.122  Hydrophilic surface: 169.032
 
 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.