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NCID-ZINC06041224

 MMsINC code: MMs02519428
Type: Ionized
Formula: C13H22NO2+
SMILES:   O(C(=O)C1CCC=CC1)C1CC[NH+](CC1)C
InChI:   InChI=1/C13H21NO2/c1-14-9-7-12(8-10-14)16-13(15)11-5-3-2-4-6-11/h2-3,11-12H,4-10H2,1H3/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.19192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.324 g/mol  logS: -1.11479  SlogP: 0.563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438437  Sterimol/B1: 2.75275  Sterimol/B2: 3.27615  Sterimol/B3: 3.58513
  Sterimol/B4: 4.12611  Sterimol/L: 15.2419 
 
 Surface and Volume Properties
  Accessible surface: 475.282  Positive charged surface: 393.393  Negative charged surface: 81.8884  Volume: 239.25
  Hydrophobic surface: 373.102  Hydrophilic surface: 102.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02519427
NCID-ZINC06041224