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NCID-ZINC04946248

 MMsINC code: MMs02417918
Type: Neutral
Formula: C24H34O4
SMILES:   O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(CC3)=C(C)C(=O)CC1)C)C(=O)C
InChI:   InChI=1/C24H34O4/c1-14-18-7-6-17-19(22(18,4)11-10-21(14)27)8-12-23(5)20(17)9-13-24(23,15(2)25)28-16(3)26/h17,19-20H,6-13H2,1-5H3/t17-,19+,20-,22-,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.532 g/mol  logS: -5.4378  SlogP: 4.7993  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113188  Sterimol/B1: 2.66622  Sterimol/B2: 4.16937  Sterimol/B3: 4.25997
  Sterimol/B4: 5.95663  Sterimol/L: 16.8698 
 
 Surface and Volume Properties
  Accessible surface: 595.485  Positive charged surface: 388.184  Negative charged surface: 207.301  Volume: 382.875
  Hydrophobic surface: 484.022  Hydrophilic surface: 111.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.