MMsINC Database Search


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MMsINC code: MMs00772625

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1cc(C(O)=O)c(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C16H14ClNO3/c17-12-7-8-14(13(10-12)16(20)21)18-15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.982 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.00195	SlogP: 3.60947	Reactive groups: 0

Topological Properties
Globularity: 0.0418478	Sterimol/B1: 3.23581	Sterimol/B2: 3.74203	Sterimol/B3: 4.78136
Sterimol/B4: 5.0437	Sterimol/L: 17.4437

Surface and Volume Properties
Accessible surface: 541.671	Positive charged surface: 278.02	Negative charged surface: 263.651	Volume: 276
Hydrophobic surface: 424.195	Hydrophilic surface: 117.476

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

MMs00772626
CHEMBRIDGE-ZINC04599971