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PUBCHEM-ZINC00998890

 MMsINC code: MMs02753019
Type: Neutral
Formula: C14H23NO3
SMILES:   OC(=O)C1CCCCC1C(=O)N1CCCCC1C
InChI:   InChI=1/C14H23NO3/c1-10-6-4-5-9-15(10)13(16)11-7-2-3-8-12(11)14(17)18/h10-12H,2-9H2,1H3,(H,17,18)/t10-,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=42.9966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.342 g/mol  logS: -1.8301  SlogP: 2.2784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156436  Sterimol/B1: 2.28374  Sterimol/B2: 2.90548  Sterimol/B3: 4.94039
  Sterimol/B4: 6.43722  Sterimol/L: 12.0919 
 
 Surface and Volume Properties
  Accessible surface: 455.295  Positive charged surface: 349.184  Negative charged surface: 106.111  Volume: 252.25
  Hydrophobic surface: 354.308  Hydrophilic surface: 100.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02753020
PUBCHEM-ZINC00998890