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NCID-ZINC04410610

 MMsINC code: MMs02385583
Type: Neutral
Formula: C18H32O4
SMILES:   O1C(C(=O)CCCCCC)C1CCCCCCCCC(O)=O
InChI:   InChI=1/C18H32O4/c1-2-3-4-9-12-15(19)18-16(22-18)13-10-7-5-6-8-11-14-17(20)21/h16,18H,2-14H2,1H3,(H,20,21)/t16-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=12.7292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.45 g/mol  logS: -5.02733  SlogP: 4.4987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0184897  Sterimol/B1: 2.441  Sterimol/B2: 2.69596  Sterimol/B3: 3.37178
  Sterimol/B4: 7.77738  Sterimol/L: 24.1826 
 
 Surface and Volume Properties
  Accessible surface: 693.673  Positive charged surface: 520.342  Negative charged surface: 173.331  Volume: 342.375
  Hydrophobic surface: 516.284  Hydrophilic surface: 177.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02385584
NCID-ZINC04410610