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NCID-ZINC01767965

 MMsINC code: MMs02370367
Type: Neutral
Formula: C7H14O2
SMILES:   OC(=O)CCC(CC)C
InChI:   InChI=1/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.8813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -1.85639  SlogP: 1.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933187  Sterimol/B1: 2.65291  Sterimol/B2: 3.04012  Sterimol/B3: 3.26893
  Sterimol/B4: 3.86916  Sterimol/L: 11.8511 
 
 Surface and Volume Properties
  Accessible surface: 336.065  Positive charged surface: 232.424  Negative charged surface: 103.641  Volume: 143.5
  Hydrophobic surface: 197.035  Hydrophilic surface: 139.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02370368
NCID-ZINC01767965