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PUBCHEM-ZINC00409671

 MMsINC code: MMs02678115
Type: Neutral
Formula: C19H20O4
SMILES:   O(C(=O)c1ccccc1C(O)=O)C(C(C)c1ccccc1)CC
InChI:   InChI=1/C19H20O4/c1-3-17(13(2)14-9-5-4-6-10-14)23-19(22)16-12-8-7-11-15(16)18(20)21/h4-13,17H,3H2,1-2H3,(H,20,21)/t13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.365 g/mol  logS: -4.29613  SlogP: 4.1239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11301  Sterimol/B1: 2.18361  Sterimol/B2: 2.40634  Sterimol/B3: 6.08827
  Sterimol/B4: 7.09807  Sterimol/L: 16.3495 
 
 Surface and Volume Properties
  Accessible surface: 557.985  Positive charged surface: 336.551  Negative charged surface: 221.434  Volume: 307.75
  Hydrophobic surface: 431.958  Hydrophilic surface: 126.027
 
 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


MMs02678116
PUBCHEM-ZINC00409671