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MMsINC code: MMs02857598

Type: Ionized
Formula: C₁₉H₂₀NO₃-

SMILES:

O=C(CC(Nc1ccc(cc1)C)c1ccccc1)CCC(=O)[O-]

InChI:

InChI=1/C19H21NO3/c1-14-7-9-16(10-8-14)20-18(15-5-3-2-4-6-15)13-17(21)11-12-19(22)23/h2-10,18,20H,11-13H2,1H3,(H,22,23)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6824 kcal/mol

Physical Properties
Molecular Weight: 310.373 g/mol	logS: -3.65656	SlogP: 2.73302	Reactive groups: 1

Topological Properties
Globularity: 0.146781	Sterimol/B1: 2.28081	Sterimol/B2: 3.52406	Sterimol/B3: 4.29452
Sterimol/B4: 10.6204	Sterimol/L: 14.7511

Surface and Volume Properties
Accessible surface: 595.907	Positive charged surface: 330.958	Negative charged surface: 264.949	Volume: 315.75
Hydrophobic surface: 463.151	Hydrophilic surface: 132.756

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs02857597
PUBCHEM-ZINC02024425