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ACROSORGANICS-ZINC01715386

 MMsINC code: MMs00011576
Type: Neutral
Formula: C6H13NO3
SMILES:   OC(C(C)C)C(N)C(O)=O
InChI:   InChI=1/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.19405  SlogP: -0.5848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273494  Sterimol/B1: 2.52104  Sterimol/B2: 3.11789  Sterimol/B3: 4.16574
  Sterimol/B4: 4.45874  Sterimol/L: 9.94986 
 
 Surface and Volume Properties
  Accessible surface: 324.103  Positive charged surface: 213.025  Negative charged surface: 111.078  Volume: 144.375
  Hydrophobic surface: 117.874  Hydrophilic surface: 206.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00011577
ACROSORGANICS-ZINC01715386