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NCID-ZINC01555540

 MMsINC code: MMs02219224
Type: Neutral
Formula: C10H20O2
SMILES:   OC(=O)C(CCCC)(CC)CC
InChI:   InChI=1/C10H20O2/c1-4-7-8-10(5-2,6-3)9(11)12/h4-8H2,1-3H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -2.77515  SlogP: 3.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164273  Sterimol/B1: 3.40805  Sterimol/B2: 3.43216  Sterimol/B3: 4.58601
  Sterimol/B4: 4.79051  Sterimol/L: 12.2227 
 
 Surface and Volume Properties
  Accessible surface: 392.319  Positive charged surface: 269.553  Negative charged surface: 122.766  Volume: 194.875
  Hydrophobic surface: 256.952  Hydrophilic surface: 135.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02219225
NCID-ZINC01555540