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NCID-ZINC05495822

 MMsINC code: MMs02467286
Type: Neutral
Formula: C14H16O5
SMILES:   O1C2C3(C(CC=CC3CC1=O)C(=O)C=C2OC)CO
InChI:   InChI=1/C14H16O5/c1-18-11-6-10(16)9-4-2-3-8-5-12(17)19-13(11)14(8,9)7-15/h2-3,6,8-9,13,15H,4-5,7H2,1H3/t8-,9+,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.277 g/mol  logS: -0.89978  SlogP: 0.5859  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.315904  Sterimol/B1: 3.78426  Sterimol/B2: 4.15659  Sterimol/B3: 4.85808
  Sterimol/B4: 4.87205  Sterimol/L: 11.8607 
 
 Surface and Volume Properties
  Accessible surface: 429.611  Positive charged surface: 285.6  Negative charged surface: 144.011  Volume: 235.125
  Hydrophobic surface: 264.612  Hydrophilic surface: 164.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.