MMsINC Database Search


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MMsINC code: MMs01115573

Type: Ionized
Formula: C₂₀H₁₉ClNO₃-

SMILES:

Clc1ccc(cc1)\C=C(\NC(=O)c1ccc(cc1)C(C)(C)C)/C(=O)[O-]

InChI:

InChI=1/C20H20ClNO3/c1-20(2,3)15-8-6-14(7-9-15)18(23)22-17(19(24)25)12-13-4-10-16(21)11-5-13/h4-12H,1-3H3,(H,22,23)(H,24,25)/p-1/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9841 kcal/mol

Physical Properties
Molecular Weight: 356.829 g/mol	logS: -6.88044	SlogP: 3.1583	Reactive groups: 0

Topological Properties
Globularity: 0.0857806	Sterimol/B1: 2.87015	Sterimol/B2: 4.6005	Sterimol/B3: 5.32617
Sterimol/B4: 7.38708	Sterimol/L: 14.692

Surface and Volume Properties
Accessible surface: 622.173	Positive charged surface: 306.183	Negative charged surface: 315.99	Volume: 341.5
Hydrophobic surface: 462.656	Hydrophilic surface: 159.517

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

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:

MMs01115572
CHEMSTAR-ZINC04526238