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AURORAFEINCHEMIE-ZINC04028448

 MMsINC code: MMs00462759
Type: Neutral
Formula: C18H32NO4+
SMILES:   O(CC1C2[N+](CCC1)(CCCC2)C)C(=O)CCCCC(OC)=O
InChI:   InChI=1/C18H32NO4/c1-19-12-6-5-9-16(19)15(8-7-13-19)14-23-18(21)11-4-3-10-17(20)22-2/h15-16H,3-14H2,1-2H3/q+1/t15-,16+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=62.8243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.457 g/mol  logS: -1.72463  SlogP: 2.6721  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.043483  Sterimol/B1: 2.34783  Sterimol/B2: 4.6324  Sterimol/B3: 5.06224
  Sterimol/B4: 5.35083  Sterimol/L: 20.5229 
 
 Surface and Volume Properties
  Accessible surface: 621.851  Positive charged surface: 515.142  Negative charged surface: 106.709  Volume: 334.5
  Hydrophobic surface: 519.45  Hydrophilic surface: 102.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: no related molecules available.