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CHEMDIV-ZINC06751375

 MMsINC code: MMs01014339
Type: Neutral
Formula: C24H31NO4
SMILES:   O1c2c(c3c(oc(C(=O)NC4CCCCC4)c3C)cc2)C(O)CC12CCCCC2
InChI:   InChI=1/C24H31NO4/c1-15-20-18(28-22(15)23(27)25-16-8-4-2-5-9-16)10-11-19-21(20)17(26)14-24(29-19)12-6-3-7-13-24/h10-11,16-17,26H,2-9,12-14H2,1H3,(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.515 g/mol  logS: -6.40402  SlogP: 5.41802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485225  Sterimol/B1: 2.32552  Sterimol/B2: 3.30031  Sterimol/B3: 4.56798
  Sterimol/B4: 7.2433  Sterimol/L: 20.203 
 
 Surface and Volume Properties
  Accessible surface: 659.578  Positive charged surface: 493.614  Negative charged surface: 160.98  Volume: 392.25
  Hydrophobic surface: 589.402  Hydrophilic surface: 70.176
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.