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FDA-ZINC03831044

MMsINC code: MMs01726938

Type: Neutral
Formula: C21H26O2
SMILES:   O(C)c1cc2CCC3C4CCC(O)(C#C)C4(CCC3c2cc1)C
InChI:   InChI=1/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18+,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.437 g/mol  logS: -5.54937  SlogP: 3.91558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935246  Sterimol/B1: 2.38386  Sterimol/B2: 4.00311  Sterimol/B3: 4.38015
  Sterimol/B4: 4.95049  Sterimol/L: 16.7486 
 
 Surface and Volume Properties
  Accessible surface: 538.093  Positive charged surface: 372.349  Negative charged surface: 165.744  Volume: 321.25
  Hydrophobic surface: 477.291  Hydrophilic surface: 60.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.