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FDA-ZINC01530718

 MMsINC code: MMs01725533
Type: Ionized
Formula: C15H26NO3+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)CCOC
InChI:   InChI=1/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -1.80736  SlogP: 0.58697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503035  Sterimol/B1: 2.41544  Sterimol/B2: 3.45484  Sterimol/B3: 4.07006
  Sterimol/B4: 5.1157  Sterimol/L: 19.3131 
 
 Surface and Volume Properties
  Accessible surface: 580.845  Positive charged surface: 454.389  Negative charged surface: 126.456  Volume: 288.625
  Hydrophobic surface: 477.863  Hydrophilic surface: 102.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01725532
FDA-ZINC01530718