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SPECS-ZINC04101001

 MMsINC code: MMs03936848
Type: Neutral
Formula: C16H30O4
SMILES:   OC(=O)C(CCCCCCCCCCC(C(O)=O)C)C
InChI:   InChI=1/C16H30O4/c1-13(15(17)18)11-9-7-5-3-4-6-8-10-12-14(2)16(19)20/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,20)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=6.1378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.412 g/mol  logS: -4.2749  SlogP: 4.3288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223722  Sterimol/B1: 2.32676  Sterimol/B2: 2.54361  Sterimol/B3: 3.68277
  Sterimol/B4: 4.63268  Sterimol/L: 22.7295 
 
 Surface and Volume Properties
  Accessible surface: 628.261  Positive charged surface: 464.136  Negative charged surface: 164.125  Volume: 310.625
  Hydrophobic surface: 406.909  Hydrophilic surface: 221.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03936849
SPECS-ZINC04101001