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NCID-ZINC05733625

MMsINC code: MMs02492186

Type: Ionized
Formula: C15H28NO5+
SMILES:   OC1C2[NH+](CCC2COC(=O)C(O)(C(C)C)C(O)C)CC1
InChI:   InChI=1/C15H27NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h9-13,17-18,20H,4-8H2,1-3H3/p+1/t10-,11-,12+,13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=70.3644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.391 g/mol  logS: -1.1001  SlogP: -1.6645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090564  Sterimol/B1: 2.79639  Sterimol/B2: 3.2059  Sterimol/B3: 4.756
  Sterimol/B4: 5.93515  Sterimol/L: 14.7261 
 
 Surface and Volume Properties
  Accessible surface: 547.559  Positive charged surface: 431.723  Negative charged surface: 115.836  Volume: 302.25
  Hydrophobic surface: 343.393  Hydrophilic surface: 204.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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MMs02492185
NCID-ZINC05733625