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NCID-ZINC01674319

 MMsINC code: MMs02309939
Type: Neutral
Formula: C9H12O3
SMILES:   O1C(OCCC1C)c1occc1
InChI:   InChI=1/C9H12O3/c1-7-4-6-11-9(12-7)8-3-2-5-10-8/h2-3,5,7,9H,4,6H2,1H3/t7-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -1.95384  SlogP: 2.1991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716985  Sterimol/B1: 2.30206  Sterimol/B2: 2.85883  Sterimol/B3: 3.13361
  Sterimol/B4: 5.84296  Sterimol/L: 11.7765 
 
 Surface and Volume Properties
  Accessible surface: 372.911  Positive charged surface: 243.396  Negative charged surface: 129.515  Volume: 164.5
  Hydrophobic surface: 325.039  Hydrophilic surface: 47.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.