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AURORAFEINCHEMIE-ZINC04293137

 MMsINC code: MMs00469311
Type: Neutral
Formula: C24H40O3
SMILES:   OC1C2C3CCC(C(CCC(O)=O)C)C3(CCC2C2(C(C1)CCCC2)C)C
InChI:   InChI=1/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,22+,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.581 g/mol  logS: -7.92196  SlogP: 5.5071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970842  Sterimol/B1: 3.20123  Sterimol/B2: 3.62822  Sterimol/B3: 4.80497
  Sterimol/B4: 5.39704  Sterimol/L: 18.7353 
 
 Surface and Volume Properties
  Accessible surface: 599.694  Positive charged surface: 436.304  Negative charged surface: 163.391  Volume: 389.625
  Hydrophobic surface: 422.467  Hydrophilic surface: 177.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00469312
AURORAFEINCHEMIE-ZINC04293137