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NCID-ZINC01602053

 MMsINC code: MMs02254927
Type: Neutral
Formula: C9H12O3
SMILES:   O1C2CC(C)=C(CC2OC1=O)C
InChI:   InChI=1/C9H12O3/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h7-8H,3-4H2,1-2H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -1.30367  SlogP: 2.0206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100549  Sterimol/B1: 2.55663  Sterimol/B2: 2.97936  Sterimol/B3: 2.99264
  Sterimol/B4: 5.18509  Sterimol/L: 11.0391 
 
 Surface and Volume Properties
  Accessible surface: 344.658  Positive charged surface: 220.449  Negative charged surface: 124.209  Volume: 161.5
  Hydrophobic surface: 236.364  Hydrophilic surface: 108.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.