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NCID-ZINC01867005

 MMsINC code: MMs02375432
Type: Neutral
Formula: C11H22O2
SMILES:   O(C(CC)CC)C(=O)CCCCC
InChI:   InChI=1/C11H22O2/c1-4-7-8-9-11(12)13-10(5-2)6-3/h10H,4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -2.81146  SlogP: 3.2985  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0516373  Sterimol/B1: 2.93682  Sterimol/B2: 3.11111  Sterimol/B3: 4.24844
  Sterimol/B4: 5.20496  Sterimol/L: 14.51 
 
 Surface and Volume Properties
  Accessible surface: 457.014  Positive charged surface: 349.043  Negative charged surface: 107.971  Volume: 216.625
  Hydrophobic surface: 373.473  Hydrophilic surface: 83.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.