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NCID-ZINC05834749

 MMsINC code: MMs02504362
Type: Neutral
Formula: C10H19NO3
SMILES:   OC1C2N(CC1O)CC(CC2O)CC
InChI:   InChI=1/C10H19NO3/c1-2-6-3-7(12)9-10(14)8(13)5-11(9)4-6/h6-10,12-14H,2-5H2,1H3/t6-,7+,8+,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.266 g/mol  logS: -0.29902  SlogP: -0.8168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107934  Sterimol/B1: 2.57089  Sterimol/B2: 3.57654  Sterimol/B3: 3.80029
  Sterimol/B4: 4.85127  Sterimol/L: 12.0724 
 
 Surface and Volume Properties
  Accessible surface: 400.727  Positive charged surface: 330.404  Negative charged surface: 70.3234  Volume: 200
  Hydrophobic surface: 250.391  Hydrophilic surface: 150.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02504363
NCID-ZINC05834749