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MMsINC code: MMs00913542

Type: Ionized
Formula: C₁₉H₂₀NO₃-

SMILES:

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

InChI:

InChI=1/C19H21NO3/c1-13-8-10-16(11-9-13)20-19(23)17(12-18(21)22)14(2)15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3,(H,20,23)(H,21,22)/p-1/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5475 kcal/mol

Physical Properties
Molecular Weight: 310.373 g/mol	logS: -4.30017	SlogP: 2.49342	Reactive groups: 0

Topological Properties
Globularity: 0.0772855	Sterimol/B1: 4.00928	Sterimol/B2: 4.31339	Sterimol/B3: 4.44805
Sterimol/B4: 4.69928	Sterimol/L: 17.7042

Surface and Volume Properties
Accessible surface: 568.751	Positive charged surface: 317.667	Negative charged surface: 251.085	Volume: 313.875
Hydrophobic surface: 457.392	Hydrophilic surface: 111.359

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

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:

MMs00913541
CHEMDIV-ZINC03646758