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NCID-ZINC01595187

 MMsINC code: MMs02249510
Type: Neutral
Formula: C16H20O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C1CC=CCC1C(O)=O
InChI:   InChI=1/C16H20O5/c1-19-13-8-10(9-14(20-2)15(13)21-3)11-6-4-5-7-12(11)16(17)18/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,17,18)/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.331 g/mol  logS: -1.92988  SlogP: 2.8468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138724  Sterimol/B1: 2.15057  Sterimol/B2: 3.62531  Sterimol/B3: 3.74376
  Sterimol/B4: 9.38866  Sterimol/L: 13.9869 
 
 Surface and Volume Properties
  Accessible surface: 506.417  Positive charged surface: 404.678  Negative charged surface: 101.739  Volume: 279
  Hydrophobic surface: 402.864  Hydrophilic surface: 103.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02249511
NCID-ZINC01595187