MMsINC Database Search


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MMsINC code: MMs00848608

Type: Ionized
Formula: C₁₇H₁₅ClNO₃-

SMILES:

Clc1ccc(cc1)CC(NC(=O)Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C17H16ClNO3/c18-14-8-6-13(7-9-14)10-15(17(21)22)19-16(20)11-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,20)(H,21,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6782 kcal/mol

Physical Properties
Molecular Weight: 316.764 g/mol	logS: -4.41243	SlogP: 1.35984	Reactive groups: 0

Topological Properties
Globularity: 0.115083	Sterimol/B1: 3.11516	Sterimol/B2: 4.3253	Sterimol/B3: 5.90344
Sterimol/B4: 6.5578	Sterimol/L: 13.3065

Surface and Volume Properties
Accessible surface: 556.064	Positive charged surface: 264.774	Negative charged surface: 291.29	Volume: 292.625
Hydrophobic surface: 451.783	Hydrophilic surface: 104.281

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:

MMs00848607
CHEMDIV-ZINC00268036