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NCID-ZINC04529135

 MMsINC code: MMs02389816
Type: Neutral
Formula: C24H40O4
SMILES:   OC1C2CC(O)CCC2(C2C(C3CCC(C(CCC(O)=O)C)C3(CC2)C)C1)C
InChI:   InChI=1/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18-,19+,20+,21-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=234.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.58 g/mol  logS: -6.5773  SlogP: 4.4779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138454  Sterimol/B1: 2.13483  Sterimol/B2: 5.02939  Sterimol/B3: 5.61943
  Sterimol/B4: 5.9238  Sterimol/L: 16.0119 
 
 Surface and Volume Properties
  Accessible surface: 608.372  Positive charged surface: 440.756  Negative charged surface: 167.616  Volume: 392.25
  Hydrophobic surface: 374.902  Hydrophilic surface: 233.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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


MMs02389817
NCID-ZINC04529135