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SIAL-ZINC04528986

 MMsINC code: MMs03917044
Type: Neutral
Formula: C17H22O2
SMILES:   OC(=O)\C=C\1/CC(CCC/1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C17H22O2/c1-12(2)14-6-8-15(9-7-14)16-5-3-4-13(10-16)11-17(18)19/h6-9,11-12,16H,3-5,10H2,1-2H3,(H,18,19)/b13-11+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.361 g/mol  logS: -5.19355  SlogP: 4.4786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737609  Sterimol/B1: 2.39772  Sterimol/B2: 2.55556  Sterimol/B3: 4.76402
  Sterimol/B4: 5.95677  Sterimol/L: 16.5456 
 
 Surface and Volume Properties
  Accessible surface: 518.612  Positive charged surface: 345.475  Negative charged surface: 173.137  Volume: 274.5
  Hydrophobic surface: 381.992  Hydrophilic surface: 136.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03917045
SIAL-ZINC04528986