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PUBCHEM-ZINC01448272

 MMsINC code: MMs02806642
Type: Neutral
Formula: C23H30O3
SMILES:   O=C1CCC2(C3C(C4CCC(C#C)(C(OC)=O)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C23H30O3/c1-5-23(20(25)26-4)13-10-19-17-7-6-15-14-16(24)8-11-21(15,2)18(17)9-12-22(19,23)3/h1,14,17-19H,6-13H2,2-4H3/t17-,18-,19-,21+,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.49 g/mol  logS: -6.87827  SlogP: 4.31091  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.255665  Sterimol/B1: 2.44917  Sterimol/B2: 3.61111  Sterimol/B3: 4.99096
  Sterimol/B4: 7.88609  Sterimol/L: 14.5134 
 
 Surface and Volume Properties
  Accessible surface: 557.482  Positive charged surface: 373.892  Negative charged surface: 183.59  Volume: 357.375
  Hydrophobic surface: 461.82  Hydrophilic surface: 95.662
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.