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NCID-ZINC05395533

 MMsINC code: MMs02458807
Type: Neutral
Formula: C14H20O2
SMILES:   OC1(CC(C)C(CC1O)C)c1ccccc1
InChI:   InChI=1/C14H20O2/c1-10-8-13(15)14(16,9-11(10)2)12-6-4-3-5-7-12/h3-7,10-11,13,15-16H,8-9H2,1-2H3/t10-,11+,13+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.312 g/mol  logS: -2.93972  SlogP: 2.6126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216367  Sterimol/B1: 2.4331  Sterimol/B2: 3.6786  Sterimol/B3: 4.14258
  Sterimol/B4: 5.00239  Sterimol/L: 12.2271 
 
 Surface and Volume Properties
  Accessible surface: 427.059  Positive charged surface: 282.368  Negative charged surface: 144.691  Volume: 231.125
  Hydrophobic surface: 338.872  Hydrophilic surface: 88.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.