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NCID-ZINC01731446

 MMsINC code: MMs02354337
Type: Neutral
Formula: C8H11NO4
SMILES:   O=C1NC(=O)CCC1CCC(O)=O
InChI:   InChI=1/C8H11NO4/c10-6-3-1-5(8(13)9-6)2-4-7(11)12/h5H,1-4H2,(H,11,12)(H,9,10,13)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.60355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.179 g/mol  logS: -0.21896  SlogP: -0.096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657719  Sterimol/B1: 2.55408  Sterimol/B2: 2.64754  Sterimol/B3: 3.3215
  Sterimol/B4: 5.25187  Sterimol/L: 12.7179 
 
 Surface and Volume Properties
  Accessible surface: 362.042  Positive charged surface: 226.134  Negative charged surface: 135.908  Volume: 161.375
  Hydrophobic surface: 145.104  Hydrophilic surface: 216.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02354338
NCID-ZINC01731446