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NCID-ZINC01576289

 MMsINC code: MMs02234878
Type: Neutral
Formula: C7H13NO3
SMILES:   OC(=O)C(NC=O)C(CC)C
InChI:   InChI=1/C7H13NO3/c1-3-5(2)6(7(10)11)8-4-9/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: -0.9012  SlogP: 0.2317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250005  Sterimol/B1: 2.60653  Sterimol/B2: 3.78989  Sterimol/B3: 4.13311
  Sterimol/B4: 4.28239  Sterimol/L: 9.63344 
 
 Surface and Volume Properties
  Accessible surface: 348.799  Positive charged surface: 231.518  Negative charged surface: 117.28  Volume: 155.875
  Hydrophobic surface: 159.559  Hydrophilic surface: 189.24
 
 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


MMs02234879
NCID-ZINC01576289