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PUBCHEM-ZINC05166861

 MMsINC code: MMs03219218
Type: Neutral
Formula: C20H26O3
SMILES:   O(C(=O)C)c1cc2CCC3C4CCC(O)C4(CCC3c2cc1)C
InChI:   InChI=1/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17+,18+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.425 g/mol  logS: -4.93386  SlogP: 3.82887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757935  Sterimol/B1: 3.60903  Sterimol/B2: 3.68289  Sterimol/B3: 3.9607
  Sterimol/B4: 4.74548  Sterimol/L: 15.9798 
 
 Surface and Volume Properties
  Accessible surface: 539.71  Positive charged surface: 373.797  Negative charged surface: 165.914  Volume: 314.375
  Hydrophobic surface: 438.251  Hydrophilic surface: 101.459
 
 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.