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NCID-ZINC01708798

 MMsINC code: MMs02336565
Type: Neutral
Formula: C7H10O2
SMILES:   OC(=O)C1CC2C(C1)C2
InChI:   InChI=1/C7H10O2/c8-7(9)6-2-4-1-5(4)3-6/h4-6H,1-3H2,(H,8,9)/t4-,5+,6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -1.33886  SlogP: 1.1171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196609  Sterimol/B1: 2.42652  Sterimol/B2: 3.31332  Sterimol/B3: 3.66612
  Sterimol/B4: 3.80873  Sterimol/L: 9.93526 
 
 Surface and Volume Properties
  Accessible surface: 304.601  Positive charged surface: 206.039  Negative charged surface: 98.5618  Volume: 128.125
  Hydrophobic surface: 192.001  Hydrophilic surface: 112.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02336566
NCID-ZINC01708798