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IBS-ZINC03881474

 MMsINC code: MMs01871287
Type: Neutral
Formula: C16H31NO3
SMILES:   OC(CCCCCCCCC(O)=O)CN1CCCCC1
InChI:   InChI=1/C16H31NO3/c18-15(14-17-12-8-5-9-13-17)10-6-3-1-2-4-7-11-16(19)20/h15,18H,1-14H2,(H,19,20)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=16.0754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.428 g/mol  logS: -2.58399  SlogP: 3.0386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233239  Sterimol/B1: 2.98955  Sterimol/B2: 3.3309  Sterimol/B3: 3.64087
  Sterimol/B4: 4.38634  Sterimol/L: 21.998 
 
 Surface and Volume Properties
  Accessible surface: 613.506  Positive charged surface: 491.412  Negative charged surface: 122.094  Volume: 309.125
  Hydrophobic surface: 474.675  Hydrophilic surface: 138.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.