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MDPI-ZINC03851174

 MMsINC code: MMs02183168
Type: Neutral
Formula: C15H20O
SMILES:   OC(C1CCCCC=C1)c1ccc(cc1)C
InChI:   InChI=1/C15H20O/c1-12-8-10-14(11-9-12)15(16)13-6-4-2-3-5-7-13/h4,6,8-11,13,15-16H,2-3,5,7H2,1H3/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.324 g/mol  logS: -3.46854  SlogP: 3.87032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100757  Sterimol/B1: 3.39893  Sterimol/B2: 3.60288  Sterimol/B3: 3.85936
  Sterimol/B4: 4.13844  Sterimol/L: 12.8286 
 
 Surface and Volume Properties
  Accessible surface: 432.771  Positive charged surface: 289.7  Negative charged surface: 143.071  Volume: 235.875
  Hydrophobic surface: 387.403  Hydrophilic surface: 45.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.