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NCID-ZINC04897358

 MMsINC code: MMs02414370
Type: Neutral
Formula: C7H11NO3
SMILES:   O=C1NC(C(O)=O)C(C1)CC
InChI:   InChI=1/C7H11NO3/c1-2-4-3-5(9)8-6(4)7(10)11/h4,6H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -0.70847  SlogP: -0.0143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24897  Sterimol/B1: 2.84856  Sterimol/B2: 3.1584  Sterimol/B3: 3.35657
  Sterimol/B4: 5.95702  Sterimol/L: 8.17275 
 
 Surface and Volume Properties
  Accessible surface: 326.674  Positive charged surface: 210.674  Negative charged surface: 116  Volume: 146.375
  Hydrophobic surface: 142.9  Hydrophilic surface: 183.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02414371
NCID-ZINC04897358