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PUBCHEM-ZINC02023680

 MMsINC code: MMs02857383
Type: Neutral
Formula: C10H16O
SMILES:   O=C1C2CCC(C1)(C)C2(C)C
InChI:   InChI=1/C10H16O/c1-9(2)7-4-5-10(9,3)6-8(7)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.39872  SlogP: 2.4017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.858999  Sterimol/B1: 2.55783  Sterimol/B2: 2.59344  Sterimol/B3: 5.3312
  Sterimol/B4: 5.5941  Sterimol/L: 8.05662 
 
 Surface and Volume Properties
  Accessible surface: 334.003  Positive charged surface: 216.624  Negative charged surface: 117.379  Volume: 168
  Hydrophobic surface: 240.993  Hydrophilic surface: 93.01
 
 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.