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NCID-ZINC04691874

 MMsINC code: MMs02393507
Type: Neutral
Formula: C6H9NO2
SMILES:   OC(=O)C1N=C(CC1)C
InChI:   InChI=1/C6H9NO2/c1-4-2-3-5(7-4)6(8)9/h5H,2-3H2,1H3,(H,8,9)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: -0.25239  SlogP: 0.6943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108808  Sterimol/B1: 2.59993  Sterimol/B2: 2.71062  Sterimol/B3: 3.11712
  Sterimol/B4: 4.42838  Sterimol/L: 10.0827 
 
 Surface and Volume Properties
  Accessible surface: 308.751  Positive charged surface: 204.226  Negative charged surface: 104.526  Volume: 123.125
  Hydrophobic surface: 193.743  Hydrophilic surface: 115.008
 
 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


MMs02393508
NCID-ZINC04691874