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PUBCHEM-ZINC06490955

 MMsINC code: MMs03764604
Type: Ionized
Formula: C9H18NO3+
SMILES:   O1C2C(OC1(C)C)C(O)C[NH2+]C2C
InChI:   InChI=1/C9H17NO3/c1-5-7-8(6(11)4-10-5)13-9(2,3)12-7/h5-8,10-11H,4H2,1-3H3/p+1/t5-,6+,7+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.247 g/mol  logS: -0.7511  SlogP: -1.1671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254079  Sterimol/B1: 2.2657  Sterimol/B2: 3.27401  Sterimol/B3: 3.82064
  Sterimol/B4: 7.19656  Sterimol/L: 9.71729 
 
 Surface and Volume Properties
  Accessible surface: 386.557  Positive charged surface: 300.403  Negative charged surface: 86.1541  Volume: 188.75
  Hydrophobic surface: 238.18  Hydrophilic surface: 148.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03764603
PUBCHEM-ZINC06490955