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NCID-ZINC01682678

 MMsINC code: MMs02316343
Type: Neutral
Formula: C19H20O5
SMILES:   O(C)c1cc2c(c3c(cc2)C(C(OC)=O)(C)C(CC3)C(O)=O)cc1
InChI:   InChI=1/C19H20O5/c1-19(18(22)24-3)15-8-4-11-10-12(23-2)5-6-13(11)14(15)7-9-16(19)17(20)21/h4-6,8,10,16H,7,9H2,1-3H3,(H,20,21)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.364 g/mol  logS: -4.28408  SlogP: 2.92607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974835  Sterimol/B1: 2.15067  Sterimol/B2: 4.3586  Sterimol/B3: 5.46953
  Sterimol/B4: 6.06301  Sterimol/L: 16.0841 
 
 Surface and Volume Properties
  Accessible surface: 541.646  Positive charged surface: 372.046  Negative charged surface: 159.246  Volume: 308.5
  Hydrophobic surface: 423.638  Hydrophilic surface: 118.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02316344
NCID-ZINC01682678