MMsINC Database Search


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MMsINC code: MMs00837400

Type: Neutral
Formula: C₁₅H₁₂ClNO₃

SMILES:

Clc1cc(NC(=O)c2ccccc2C(O)=O)ccc1C

InChI:

InChI=1/C15H12ClNO3/c1-9-6-7-10(8-13(9)16)17-14(18)11-4-2-3-5-12(11)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3885 kcal/mol

Physical Properties
Molecular Weight: 289.718 g/mol	logS: -4.21903	SlogP: 3.59892	Reactive groups: 0

Topological Properties
Globularity: 0.0721806	Sterimol/B1: 3.81162	Sterimol/B2: 4.5699	Sterimol/B3: 4.58484
Sterimol/B4: 5.04615	Sterimol/L: 15.1805

Surface and Volume Properties
Accessible surface: 506.259	Positive charged surface: 255.814	Negative charged surface: 250.445	Volume: 256.625
Hydrophobic surface: 393.721	Hydrophilic surface: 112.538

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00837401
CHEMDIV-ZINC00191328