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PUBCHEM-ZINC05964181

 MMsINC code: MMs03464547
Type: Ionized
Formula: C20H33O2-
SMILES:   O=C([O-])CC(\C=C\CC(CCC=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/h6,9,15-16H,7-8,10-14H2,1-5H3,(H,21,22)/p-1/b9-6+/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.482 g/mol  logS: -6.64128  SlogP: 4.6517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663115  Sterimol/B1: 2.21642  Sterimol/B2: 3.26477  Sterimol/B3: 4.13019
  Sterimol/B4: 7.40465  Sterimol/L: 18.5102 
 
 Surface and Volume Properties
  Accessible surface: 619.635  Positive charged surface: 428.426  Negative charged surface: 191.209  Volume: 348.875
  Hydrophobic surface: 454.375  Hydrophilic surface: 165.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03464546
PUBCHEM-ZINC05964181