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CHEMBRIDGE-ZINC03003602

 MMsINC code: MMs00751528
Type: Ionized
Formula: C13H22NO3+
SMILES:   O(CCC[NH2+]CCO)c1cc(OCC)ccc1
InChI:   InChI=1/C13H21NO3/c1-2-16-12-5-3-6-13(11-12)17-10-4-7-14-8-9-15/h3,5-6,11,14-15H,2,4,7-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.323 g/mol  logS: -1.55463  SlogP: 0.4099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166062  Sterimol/B1: 2.17549  Sterimol/B2: 2.61655  Sterimol/B3: 2.89119
  Sterimol/B4: 6.60801  Sterimol/L: 18.9947 
 
 Surface and Volume Properties
  Accessible surface: 546.674  Positive charged surface: 431.786  Negative charged surface: 114.888  Volume: 254.625
  Hydrophobic surface: 436.777  Hydrophilic surface: 109.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00751527
CHEMBRIDGE-ZINC03003602