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PUBCHEM-ZINC06002543

MMsINC code: MMs03484559

Type: Ionized
Formula: C10H16NO3+
SMILES:   O=C1CC2[NH+](C(CC2)C1C(OC)=O)C
InChI:   InChI=1/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3/p+1/t6-,7+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.1691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -0.54318  SlogP: -1.2059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199265  Sterimol/B1: 2.33263  Sterimol/B2: 2.3739  Sterimol/B3: 4.37774
  Sterimol/B4: 5.82569  Sterimol/L: 11.6991 
 
 Surface and Volume Properties
  Accessible surface: 387.773  Positive charged surface: 309.014  Negative charged surface: 78.7586  Volume: 192
  Hydrophobic surface: 292.171  Hydrophilic surface: 95.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03484558
PUBCHEM-ZINC06002543