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ENAMINE-ZINC04986224

 MMsINC code: MMs01572502
Type: Neutral
Formula: C18H31NO3
SMILES:   O(C(=O)CCC1CCCC1)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C18H31NO3/c1-13-6-5-9-16(14(13)2)19-17(20)12-22-18(21)11-10-15-7-3-4-8-15/h13-16H,3-12H2,1-2H3,(H,19,20)/t13-,14+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=45.3972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.45 g/mol  logS: -5.0426  SlogP: 3.4409  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.04442  Sterimol/B1: 2.43699  Sterimol/B2: 3.32574  Sterimol/B3: 4.88585
  Sterimol/B4: 5.55606  Sterimol/L: 19.5006 
 
 Surface and Volume Properties
  Accessible surface: 617.255  Positive charged surface: 465.759  Negative charged surface: 151.497  Volume: 326.5
  Hydrophobic surface: 506.724  Hydrophilic surface: 110.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.