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NCID-ZINC04721143

 MMsINC code: MMs02396921
Type: Ionized
Formula: C10H16NO4-
SMILES:   O=C([O-])CC1C(CC[NH2+]C1C)CC(=O)[O-]
InChI:   InChI=1/C10H17NO4/c1-6-8(5-10(14)15)7(2-3-11-6)4-9(12)13/h6-8,11H,2-5H2,1H3,(H,12,13)(H,14,15)/p-1/t6-,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=14.1117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.241 g/mol  logS: -0.43999  SlogP: -3.1456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293319  Sterimol/B1: 2.63577  Sterimol/B2: 3.17635  Sterimol/B3: 4.2734
  Sterimol/B4: 6.98398  Sterimol/L: 10.1203 
 
 Surface and Volume Properties
  Accessible surface: 395.183  Positive charged surface: 235.634  Negative charged surface: 159.549  Volume: 201.375
  Hydrophobic surface: 172.022  Hydrophilic surface: 223.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs02396920
NCID-ZINC04721143