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NCID-ZINC01715568

 MMsINC code: MMs02341397
Type: Neutral
Formula: C13H16O4
SMILES:   OC(=O)C(C(C)c1ccc(cc1)C)CC(O)=O
InChI:   InChI=1/C13H16O4/c1-8-3-5-10(6-4-8)9(2)11(13(16)17)7-12(14)15/h3-6,9,11H,7H2,1-2H3,(H,14,15)(H,16,17)/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -2.03913  SlogP: 2.27402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129292  Sterimol/B1: 3.29398  Sterimol/B2: 4.03096  Sterimol/B3: 4.30594
  Sterimol/B4: 5.15784  Sterimol/L: 14.1051 
 
 Surface and Volume Properties
  Accessible surface: 448.442  Positive charged surface: 283.709  Negative charged surface: 164.733  Volume: 227.375
  Hydrophobic surface: 276.445  Hydrophilic surface: 171.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02341398
NCID-ZINC01715568