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NANOSIN-ZINC04661837

 MMsINC code: MMs02209200
Type: Neutral
Formula: C15H22O
SMILES:   OC(\C=C\C=1C(CCCC=1C)(C)C)(C#C)C
InChI:   InChI=1/C15H22O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h1,9,11,16H,7-8,10H2,2-5H3/b11-9+/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=51.2801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.34 g/mol  logS: -4.58595  SlogP: 3.45341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171386  Sterimol/B1: 2.46178  Sterimol/B2: 3.55522  Sterimol/B3: 3.91072
  Sterimol/B4: 6.68368  Sterimol/L: 12.1302 
 
 Surface and Volume Properties
  Accessible surface: 463.191  Positive charged surface: 293.263  Negative charged surface: 169.928  Volume: 251.375
  Hydrophobic surface: 372.288  Hydrophilic surface: 90.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.