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MMsINC code: MMs01712237

Type: Ionized
Formula: C₁₉H₂₄NO₄+

SMILES:

O(CC(O)C[NH2+]Cc1ccc(OC)cc1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H23NO4/c1-14(21)16-5-9-19(10-6-16)24-13-17(22)12-20-11-15-3-7-18(23-2)8-4-15/h3-10,17,20,22H,11-13H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5256 kcal/mol

Physical Properties
Molecular Weight: 330.404 g/mol	logS: -3.10582	SlogP: 1.6675	Reactive groups: 0

Topological Properties
Globularity: 0.0259327	Sterimol/B1: 3.19846	Sterimol/B2: 3.5087	Sterimol/B3: 3.82214
Sterimol/B4: 4.62168	Sterimol/L: 22.6702

Surface and Volume Properties
Accessible surface: 642.327	Positive charged surface: 449.308	Negative charged surface: 193.019	Volume: 335.5
Hydrophobic surface: 527.677	Hydrophilic surface: 114.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01712236
ENAMINE-ZINC06905889