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IFLAB-ZINC02701437

 MMsINC code: MMs01996226
Type: Ionized
Formula: C18H30NO3+
SMILES:   O(CCOCC(O)C[NH2+]C1CCCC1)c1ccc(cc1)CC
InChI:   InChI=1/C18H29NO3/c1-2-15-7-9-18(10-8-15)22-12-11-21-14-17(20)13-19-16-5-3-4-6-16/h7-10,16-17,19-20H,2-6,11-14H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.442 g/mol  logS: -3.06297  SlogP: 1.51127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325377  Sterimol/B1: 2.93163  Sterimol/B2: 3.13323  Sterimol/B3: 4.04466
  Sterimol/B4: 6.0376  Sterimol/L: 21.2606 
 
 Surface and Volume Properties
  Accessible surface: 648.674  Positive charged surface: 512.979  Negative charged surface: 135.695  Volume: 332.25
  Hydrophobic surface: 569.583  Hydrophilic surface: 79.091
 
 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:


MMs01996225
IFLAB-ZINC02701437