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CHEMBRIDGE-ZINC03984644

 MMsINC code: MMs00758022
Type: Tautomer
Formula: C17H20O5
SMILES:   OC1(CC(=O)/C(=C(/O)\C)/C(C1C(=O)C)c1ccc(O)cc1)C
InChI:   InChI=1/C17H20O5/c1-9(18)14-13(21)8-17(3,22)16(10(2)19)15(14)11-4-6-12(20)7-5-11/h4-7,15-16,18,20,22H,8H2,1-3H3/b14-9+/t15-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.342 g/mol  logS: -1.71134  SlogP: 2.2368  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.218189  Sterimol/B1: 2.7349  Sterimol/B2: 3.31306  Sterimol/B3: 4.82994
  Sterimol/B4: 7.70205  Sterimol/L: 12.6272 
 
 Surface and Volume Properties
  Accessible surface: 495.318  Positive charged surface: 311.031  Negative charged surface: 184.287  Volume: 283.75
  Hydrophobic surface: 306.806  Hydrophilic surface: 188.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00758019
CHEMBRIDGE-ZINC03984644