MMsINC Database Search


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MMsINC code: MMs00848413

Type: Ionized
Formula: C₁₈H₁₇ClNO₃-

SMILES:

Clc1cccc(NC(=O)CC(Cc2ccccc2)C(=O)[O-])c1C

InChI:

InChI=1/C18H18ClNO3/c1-12-15(19)8-5-9-16(12)20-17(21)11-14(18(22)23)10-13-6-3-2-4-7-13/h2-9,14H,10-11H2,1H3,(H,20,21)(H,22,23)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1321 kcal/mol

Physical Properties
Molecular Weight: 330.791 g/mol	logS: -4.20579	SlogP: 2.58579	Reactive groups: 0

Topological Properties
Globularity: 0.0615157	Sterimol/B1: 2.72228	Sterimol/B2: 3.32104	Sterimol/B3: 3.9472
Sterimol/B4: 6.79136	Sterimol/L: 16.8997

Surface and Volume Properties
Accessible surface: 563.756	Positive charged surface: 274.432	Negative charged surface: 289.324	Volume: 309
Hydrophobic surface: 474.683	Hydrophilic surface: 89.073

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

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Parent related molecule:

MMs00848412
CHEMDIV-ZINC00266829