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PUBCHEM-ZINC06042923

 MMsINC code: MMs03509532
Type: Ionized
Formula: C16H28NO3-
SMILES:   O=C(NCC(CCCC)CC)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C16H29NO3/c1-3-5-8-12(4-2)11-17-15(18)13-9-6-7-10-14(13)16(19)20/h12-14H,3-11H2,1-2H3,(H,17,18)(H,19,20)/p-1/t12-,13+,14+/m1/s1

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Potential Energy
Epot(MMFF94)=-2.60528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.404 g/mol  logS: -3.90681  SlogP: 1.8753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505763  Sterimol/B1: 2.44162  Sterimol/B2: 4.1001  Sterimol/B3: 4.84302
  Sterimol/B4: 5.28909  Sterimol/L: 17.5232 
 
 Surface and Volume Properties
  Accessible surface: 553.903  Positive charged surface: 407.3  Negative charged surface: 146.603  Volume: 298.875
  Hydrophobic surface: 428.347  Hydrophilic surface: 125.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03509531
PUBCHEM-ZINC06042923