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PUBCHEM-ZINC00461598

 MMsINC code: MMs02687310
Type: Neutral
Formula: C13H21NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NC1CCCC1
InChI:   InChI=1/C13H21NO3/c15-12(14-9-5-1-2-6-9)10-7-3-4-8-11(10)13(16)17/h9-11H,1-8H2,(H,14,15)(H,16,17)/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=16.1744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.315 g/mol  logS: -1.81065  SlogP: 1.9362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597223  Sterimol/B1: 2.84565  Sterimol/B2: 3.10959  Sterimol/B3: 4.62047
  Sterimol/B4: 5.27982  Sterimol/L: 13.5308 
 
 Surface and Volume Properties
  Accessible surface: 469.165  Positive charged surface: 352.877  Negative charged surface: 116.288  Volume: 237
  Hydrophobic surface: 369.198  Hydrophilic surface: 99.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02687311
PUBCHEM-ZINC00461598