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PUBCHEM-ZINC04654765

 MMsINC code: MMs03147351
Type: Ionized
Formula: C10H18NO3+
SMILES:   OC1CC2[NH+](C(CC2)C1C(OC)=O)C
InChI:   InChI=1/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: -0.32914  SlogP: -1.4141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236237  Sterimol/B1: 2.29537  Sterimol/B2: 3.22807  Sterimol/B3: 4.06409
  Sterimol/B4: 6.28121  Sterimol/L: 11.4979 
 
 Surface and Volume Properties
  Accessible surface: 390.409  Positive charged surface: 330.993  Negative charged surface: 59.4152  Volume: 198.625
  Hydrophobic surface: 302.719  Hydrophilic surface: 87.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03147350
PUBCHEM-ZINC04654765