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CHEMBLOCK-ZINC04580703

 MMsINC code: MMs00559219
Type: Neutral
Formula: C19H37NO3
SMILES:   O(C(=O)CCCCCCCCC(O)CN1CCCCC1)CCC
InChI:   InChI=1/C19H37NO3/c1-2-16-23-19(22)13-9-6-4-3-5-8-12-18(21)17-20-14-10-7-11-15-20/h18,21H,2-17H2,1H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=24.1433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.509 g/mol  logS: -3.5253  SlogP: 3.9072  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0145693  Sterimol/B1: 2.9674  Sterimol/B2: 3.44812  Sterimol/B3: 3.70385
  Sterimol/B4: 4.20913  Sterimol/L: 25.9724 
 
 Surface and Volume Properties
  Accessible surface: 719.419  Positive charged surface: 589.014  Negative charged surface: 130.405  Volume: 367
  Hydrophobic surface: 618.406  Hydrophilic surface: 101.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00559220
CHEMBLOCK-ZINC04580703