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NCID-ZINC05785274

 MMsINC code: MMs02497653
Type: Neutral
Formula: C21H30O3
SMILES:   O(CCC)c1cc2C3C(C4CCC(O)C4(CC3)C)CCc2cc1O
InChI:   InChI=1/C21H30O3/c1-3-10-24-19-12-16-13(11-18(19)22)4-5-15-14(16)8-9-21(2)17(15)6-7-20(21)23/h11-12,14-15,17,20,22-23H,3-10H2,1-2H3/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)=110.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -4.79775  SlogP: 4.39797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600254  Sterimol/B1: 2.01333  Sterimol/B2: 3.03205  Sterimol/B3: 3.78077
  Sterimol/B4: 8.53835  Sterimol/L: 15.7617 
 
 Surface and Volume Properties
  Accessible surface: 587.546  Positive charged surface: 443.013  Negative charged surface: 144.533  Volume: 335.875
  Hydrophobic surface: 452.787  Hydrophilic surface: 134.759
 
 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.