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MAYBRIDGE-ZINC00154538

 MMsINC code: MMs02142649
Type: Ionized
Formula: C7H10NO4-
SMILES:   OC1CC(N(C1)C(=O)C)C(=O)[O-]
InChI:   InChI=1/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/p-1/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.16 g/mol  logS: -0.06884  SlogP: -2.282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157832  Sterimol/B1: 2.99816  Sterimol/B2: 3.4288  Sterimol/B3: 3.44527
  Sterimol/B4: 5.58705  Sterimol/L: 9.76106 
 
 Surface and Volume Properties
  Accessible surface: 341.644  Positive charged surface: 199.887  Negative charged surface: 141.757  Volume: 151.5
  Hydrophobic surface: 176.028  Hydrophilic surface: 165.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02142648
MAYBRIDGE-ZINC00154538