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ANALYTICONDISCOVERY-ZINC05412832

 MMsINC code: MMs00036584
Type: Neutral
Formula: C15H27NO3
SMILES:   OC(=O)CC1CCN(CC1CC)C(=O)CCCCC
InChI:   InChI=1/C15H27NO3/c1-3-5-6-7-14(17)16-9-8-13(10-15(18)19)12(4-2)11-16/h12-13H,3-11H2,1-2H3,(H,18,19)/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=29.1292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.385 g/mol  logS: -2.63537  SlogP: 2.9161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734233  Sterimol/B1: 2.67246  Sterimol/B2: 3.63543  Sterimol/B3: 4.6634
  Sterimol/B4: 5.91994  Sterimol/L: 16.8358 
 
 Surface and Volume Properties
  Accessible surface: 532.662  Positive charged surface: 403.344  Negative charged surface: 129.318  Volume: 283.375
  Hydrophobic surface: 378.688  Hydrophilic surface: 153.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00036585
ANALYTICONDISCOVERY-ZINC05412832