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PUBCHEM-ZINC03833888

 MMsINC code: MMs03077518
Type: Neutral
Formula: C18H26O4
SMILES:   O1C(CC(O)CC1=O)CCC1C2C(C=CC1C)=CCCC2O
InChI:   InChI=1/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14+,15-,16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.402 g/mol  logS: -2.1757  SlogP: 2.3525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847444  Sterimol/B1: 2.98891  Sterimol/B2: 3.0477  Sterimol/B3: 4.68582
  Sterimol/B4: 6.84142  Sterimol/L: 14.7233 
 
 Surface and Volume Properties
  Accessible surface: 537.071  Positive charged surface: 387.849  Negative charged surface: 149.222  Volume: 301.5
  Hydrophobic surface: 369.614  Hydrophilic surface: 167.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.