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PUBCHEM-ZINC06042514

 MMsINC code: MMs03509272
Type: Neutral
Formula: C15H25NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)NC(CCCCC)C
InChI:   InChI=1/C15H25NO3/c1-3-4-5-8-11(2)16-14(17)12-9-6-7-10-13(12)15(18)19/h6-7,11-13H,3-5,8-10H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=14.2742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.369 g/mol  logS: -2.09226  SlogP: 2.7384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1471  Sterimol/B1: 2.5138  Sterimol/B2: 4.20465  Sterimol/B3: 5.51289
  Sterimol/B4: 7.27201  Sterimol/L: 15.0238 
 
 Surface and Volume Properties
  Accessible surface: 546.064  Positive charged surface: 395.818  Negative charged surface: 150.245  Volume: 282
  Hydrophobic surface: 374.424  Hydrophilic surface: 171.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03509273
PUBCHEM-ZINC06042514