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IBS-ZINC04081340

 MMsINC code: MMs01878686
Type: Neutral
Formula: C21H32O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H32O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -4.2348  SlogP: 4.2418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970043  Sterimol/B1: 3.43757  Sterimol/B2: 4.06589  Sterimol/B3: 4.43497
  Sterimol/B4: 4.61094  Sterimol/L: 17.1401 
 
 Surface and Volume Properties
  Accessible surface: 563.792  Positive charged surface: 406.649  Negative charged surface: 157.144  Volume: 341.25
  Hydrophobic surface: 439.335  Hydrophilic surface: 124.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.