MMsINC Database Search


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MMsINC code: MMs00233795

Type: Ionized
Formula: C₂₀H₁₇ClNO₄-

SMILES:

Clc1cc(ccc1)C(=O)C1CCN(CC1)C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H18ClNO4/c21-15-5-3-4-14(12-15)18(23)13-8-10-22(11-9-13)19(24)16-6-1-2-7-17(16)20(25)26/h1-7,12-13H,8-11H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0408 kcal/mol

Physical Properties
Molecular Weight: 370.812 g/mol	logS: -4.79727	SlogP: 2.4386	Reactive groups: 0

Topological Properties
Globularity: 0.148832	Sterimol/B1: 3.12623	Sterimol/B2: 3.50871	Sterimol/B3: 6.22735
Sterimol/B4: 6.64492	Sterimol/L: 15.107

Surface and Volume Properties
Accessible surface: 600.037	Positive charged surface: 297.547	Negative charged surface: 302.49	Volume: 335.5
Hydrophobic surface: 476.039	Hydrophilic surface: 123.998

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00233794
ASINEX-ZINC01238052