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PUBCHEM-ZINC02507943

 MMsINC code: MMs02890670
Type: Neutral
Formula: C7H10ClNO3
SMILES:   ClCC(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C7H10ClNO3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4H2,(H,11,12)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.614 g/mol  logS: -0.97062  SlogP: 0.3008  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148397  Sterimol/B1: 2.28394  Sterimol/B2: 2.92716  Sterimol/B3: 3.14161
  Sterimol/B4: 6.37544  Sterimol/L: 10.3861 
 
 Surface and Volume Properties
  Accessible surface: 359.769  Positive charged surface: 206.294  Negative charged surface: 153.475  Volume: 163
  Hydrophobic surface: 179.175  Hydrophilic surface: 180.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02890671
PUBCHEM-ZINC02507943