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NCID-ZINC04804608

 MMsINC code: MMs02408758
Type: Neutral
Formula: C23H34O4
SMILES:   OC1CC2=CCC3C4CCC(C(=O)CC(OC)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H34O4/c1-22-10-8-15(24)12-14(22)4-5-16-17-6-7-19(20(25)13-21(26)27-3)23(17,2)11-9-18(16)22/h4,15-19,24H,5-13H2,1-3H3/t15-,16+,17-,18+,19+,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.521 g/mol  logS: -5.45099  SlogP: 4.0585  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0921498  Sterimol/B1: 2.26725  Sterimol/B2: 4.7753  Sterimol/B3: 4.89162
  Sterimol/B4: 4.91136  Sterimol/L: 17.7439 
 
 Surface and Volume Properties
  Accessible surface: 596.575  Positive charged surface: 453.578  Negative charged surface: 142.998  Volume: 375.375
  Hydrophobic surface: 459.56  Hydrophilic surface: 137.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.