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NCID-ZINC05732939

 MMsINC code: MMs02491836
Type: Neutral
Formula: C21H30O3
SMILES:   O(C(C)C)c1cc2C3C(C4CCC(O)C4(CC3)C)CCc2cc1O
InChI:   InChI=1/C21H30O3/c1-12(2)24-19-11-16-13(10-18(19)22)4-5-15-14(16)8-9-21(3)17(15)6-7-20(21)23/h10-12,14-15,17,20,22-23H,4-9H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -4.92319  SlogP: 4.39637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816653  Sterimol/B1: 1.97445  Sterimol/B2: 2.90421  Sterimol/B3: 4.94494
  Sterimol/B4: 7.2138  Sterimol/L: 15.3053 
 
 Surface and Volume Properties
  Accessible surface: 576.653  Positive charged surface: 429.021  Negative charged surface: 147.632  Volume: 338.625
  Hydrophobic surface: 426.493  Hydrophilic surface: 150.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.