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PUBCHEM-ZINC05912359

 MMsINC code: MMs03441598
Type: Neutral
Formula: C6H13NO3
SMILES:   O1C(C)C(O)C(N)CC1O
InChI:   InChI=1/C6H13NO3/c1-3-6(9)4(7)2-5(8)10-3/h3-6,8-9H,2,7H2,1H3/t3-,4-,5+,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.42199  SlogP: -1.1982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231914  Sterimol/B1: 2.99817  Sterimol/B2: 3.01303  Sterimol/B3: 3.45661
  Sterimol/B4: 4.60912  Sterimol/L: 9.11535 
 
 Surface and Volume Properties
  Accessible surface: 317.889  Positive charged surface: 245.108  Negative charged surface: 72.7806  Volume: 140.25
  Hydrophobic surface: 153.011  Hydrophilic surface: 164.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03441599
PUBCHEM-ZINC05912359