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NCID-ZINC01560893

 MMsINC code: MMs02223142
Type: Neutral
Formula: C7H10ClNO3
SMILES:   ClCC(=O)NC(CC=C)C(O)=O
InChI:   InChI=1/C7H10ClNO3/c1-2-3-5(7(11)12)9-6(10)4-8/h2,5H,1,3-4H2,(H,9,10)(H,11,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=34.9482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.614 g/mol  logS: -1.21583  SlogP: 0.3707  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155321  Sterimol/B1: 2.45954  Sterimol/B2: 2.55416  Sterimol/B3: 3.29922
  Sterimol/B4: 7.55907  Sterimol/L: 10.754 
 
 Surface and Volume Properties
  Accessible surface: 384.732  Positive charged surface: 199.283  Negative charged surface: 185.449  Volume: 168.5
  Hydrophobic surface: 146.738  Hydrophilic surface: 237.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02223143
NCID-ZINC01560893