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PUBCHEM-ZINC06397371

 MMsINC code: MMs03706529
Type: Neutral
Formula: C18H32O4
SMILES:   O1C(CCCCC)C1\C=C\C(O)CCCCCCCC(O)=O
InChI:   InChI=1/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+/t15-,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.45 g/mol  logS: -4.28867  SlogP: 4.0665  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0281735  Sterimol/B1: 2.28549  Sterimol/B2: 2.71361  Sterimol/B3: 3.30085
  Sterimol/B4: 10.557  Sterimol/L: 19.6313 
 
 Surface and Volume Properties
  Accessible surface: 684.609  Positive charged surface: 506.517  Negative charged surface: 178.093  Volume: 340.375
  Hydrophobic surface: 486.66  Hydrophilic surface: 197.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03706530
PUBCHEM-ZINC06397371