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PEAKDALE-ZINC04272306

 MMsINC code: MMs02616150
Type: Ionized
Formula: C10H22NO+
SMILES:   OC1CC(CCC1C([NH3+])(C)C)C
InChI:   InChI=1/C10H21NO/c1-7-4-5-8(9(12)6-7)10(2,3)11/h7-9,12H,4-6,11H2,1-3H3/p+1/t7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.292 g/mol  logS: -1.57031  SlogP: 0.804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243789  Sterimol/B1: 2.53632  Sterimol/B2: 3.61029  Sterimol/B3: 4.37497
  Sterimol/B4: 4.52049  Sterimol/L: 10.4931 
 
 Surface and Volume Properties
  Accessible surface: 380.668  Positive charged surface: 310.062  Negative charged surface: 70.6064  Volume: 196.75
  Hydrophobic surface: 254.348  Hydrophilic surface: 126.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02616149
PEAKDALE-ZINC04272306