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NCID-ZINC01733949

 MMsINC code: MMs02356321
Type: Neutral
Formula: C10H23NO3
SMILES:   O(C(C(O)CN(CC)CC)COC)C
InChI:   InChI=1/C10H23NO3/c1-5-11(6-2)7-9(12)10(14-4)8-13-3/h9-10,12H,5-8H2,1-4H3/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.298 g/mol  logS: -0.22559  SlogP: 0.3505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117339  Sterimol/B1: 2.87462  Sterimol/B2: 2.92933  Sterimol/B3: 4.39905
  Sterimol/B4: 5.68066  Sterimol/L: 14.3811 
 
 Surface and Volume Properties
  Accessible surface: 458.322  Positive charged surface: 394.735  Negative charged surface: 63.5868  Volume: 223.25
  Hydrophobic surface: 372.316  Hydrophilic surface: 86.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02356322
NCID-ZINC01733949