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FDA-ZINC01530568

 MMsINC code: MMs01725460
Type: Ionized
Formula: C18H30NO3+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)CCOCC1CC1
InChI:   InChI=1/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.442 g/mol  logS: -2.43607  SlogP: 1.36717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318657  Sterimol/B1: 2.86675  Sterimol/B2: 3.68194  Sterimol/B3: 4.52935
  Sterimol/B4: 4.71604  Sterimol/L: 22.0835 
 
 Surface and Volume Properties
  Accessible surface: 669.254  Positive charged surface: 497.346  Negative charged surface: 171.907  Volume: 335
  Hydrophobic surface: 522.192  Hydrophilic surface: 147.062
 
 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:


MMs01725459
FDA-ZINC01530568