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NCID-ZINC03875389

 MMsINC code: MMs02381762
Type: Neutral
Formula: C27H40O3
SMILES:   O(C(=O)CCC1CCCC1)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22+,23-,24+,26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.614 g/mol  logS: -7.75797  SlogP: 6.4005  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0606054  Sterimol/B1: 3.33813  Sterimol/B2: 4.9888  Sterimol/B3: 5.01781
  Sterimol/B4: 5.1153  Sterimol/L: 20.1285 
 
 Surface and Volume Properties
  Accessible surface: 698.76  Positive charged surface: 514.594  Negative charged surface: 184.166  Volume: 430.875
  Hydrophobic surface: 595.689  Hydrophilic surface: 103.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.