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FDA-ZINC01530567

 MMsINC code: MMs01725458
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6553 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: 0.0206874  Sterimol/B1: 3.42838  Sterimol/B2: 3.45904  Sterimol/B3: 3.55422
  Sterimol/B4: 4.61159  Sterimol/L: 22.7897 
 
 Surface and Volume Properties
  Accessible surface: 665.546  Positive charged surface: 498.359  Negative charged surface: 167.187  Volume: 340.25
  Hydrophobic surface: 519.512  Hydrophilic surface: 146.034
 
 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:


MMs01725457
FDA-ZINC01530567