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NCID-ZINC04098641

 MMsINC code: MMs02382734
Type: Neutral
Formula: C8H13NO3
SMILES:   OC1C2N(CC1O)CC=C2CO
InChI:   InChI=1/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2/t6-,7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: 0.3061  SlogP: -1.6753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211164  Sterimol/B1: 2.55741  Sterimol/B2: 2.94859  Sterimol/B3: 3.65507
  Sterimol/B4: 5.4653  Sterimol/L: 10.4537 
 
 Surface and Volume Properties
  Accessible surface: 343.227  Positive charged surface: 291.237  Negative charged surface: 51.9905  Volume: 160.25
  Hydrophobic surface: 179.13  Hydrophilic surface: 164.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02382735
NCID-ZINC04098641