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PUBCHEM-ZINC04202751

 MMsINC code: MMs03099008
Type: Ionized
Formula: C9H18NO2+
SMILES:   O(C(=O)C1CCCCCC1[NH3+])C
InChI:   InChI=1/C9H17NO2/c1-12-9(11)7-5-3-2-4-6-8(7)10/h7-8H,2-6,10H2,1H3/p+1/t7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.248 g/mol  logS: -1.20675  SlogP: 0.3502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124349  Sterimol/B1: 2.83764  Sterimol/B2: 3.41049  Sterimol/B3: 3.73351
  Sterimol/B4: 5.11345  Sterimol/L: 11.173 
 
 Surface and Volume Properties
  Accessible surface: 377.433  Positive charged surface: 328.697  Negative charged surface: 48.7369  Volume: 181.875
  Hydrophobic surface: 298.831  Hydrophilic surface: 78.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03099007
PUBCHEM-ZINC04202751