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NCID-ZINC01694964

 MMsINC code: MMs02326037
Type: Neutral
Formula: C13H18O3
SMILES:   O(C(C(O)=O)C)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C13H18O3/c1-4-9(2)11-5-7-12(8-6-11)16-10(3)13(14)15/h5-10H,4H2,1-3H3,(H,14,15)/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -3.77789  SlogP: 3.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716785  Sterimol/B1: 2.62282  Sterimol/B2: 2.64937  Sterimol/B3: 4.02129
  Sterimol/B4: 4.45399  Sterimol/L: 15.0707 
 
 Surface and Volume Properties
  Accessible surface: 465.802  Positive charged surface: 295.817  Negative charged surface: 169.986  Volume: 227.125
  Hydrophobic surface: 304.407  Hydrophilic surface: 161.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02326038
NCID-ZINC01694964