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PUBCHEM-ZINC05964172

 MMsINC code: MMs03464531
Type: Neutral
Formula: C20H34O2
SMILES:   OC(=O)CC(CCCC(\C=C\C=1C(CCCC=1C)(C)C)C)C
InChI:   InChI=1/C20H34O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h11-12,15-16H,6-10,13-14H2,1-5H3,(H,21,22)/b12-11+/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.49 g/mol  logS: -7.02053  SlogP: 5.9864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577002  Sterimol/B1: 2.28092  Sterimol/B2: 3.51326  Sterimol/B3: 3.76453
  Sterimol/B4: 7.08859  Sterimol/L: 19.2435 
 
 Surface and Volume Properties
  Accessible surface: 611.17  Positive charged surface: 443.077  Negative charged surface: 168.092  Volume: 347.75
  Hydrophobic surface: 447.125  Hydrophilic surface: 164.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03464532
PUBCHEM-ZINC05964172