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NCID-ZINC05700201

 MMsINC code: MMs02486632
Type: Neutral
Formula: C9H19NO4
SMILES:   O1C(C)C(O)C(N(C)C)C(O)C1OC
InChI:   InChI=1/C9H19NO4/c1-5-7(11)6(10(2)3)8(12)9(13-4)14-5/h5-9,11-12H,1-4H3/t5-,6-,7-,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.254 g/mol  logS: 0.27459  SlogP: -0.9704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205726  Sterimol/B1: 2.10234  Sterimol/B2: 2.26327  Sterimol/B3: 5.06218
  Sterimol/B4: 6.22012  Sterimol/L: 11.8308 
 
 Surface and Volume Properties
  Accessible surface: 404.229  Positive charged surface: 356.529  Negative charged surface: 47.7004  Volume: 201
  Hydrophobic surface: 299.517  Hydrophilic surface: 104.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02486633
NCID-ZINC05700201