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PUBCHEM-ZINC01998671

 MMsINC code: MMs02841091
Type: Ionized
Formula: C12H20NO+
SMILES:   OC(C([NH2+]C)CCC)c1ccccc1
InChI:   InChI=1/C12H19NO/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10/h4-6,8-9,11-14H,3,7H2,1-2H3/p+1/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -1.94265  SlogP: 1.1774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127033  Sterimol/B1: 3.12527  Sterimol/B2: 3.2098  Sterimol/B3: 3.34097
  Sterimol/B4: 5.05568  Sterimol/L: 13.7706 
 
 Surface and Volume Properties
  Accessible surface: 435.706  Positive charged surface: 321.393  Negative charged surface: 114.312  Volume: 222.25
  Hydrophobic surface: 334.209  Hydrophilic surface: 101.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02841090
PUBCHEM-ZINC01998671