MMsINC Database Search


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MMsINC code: MMs00632912

Type: Neutral
Formula: C₁₅H₁₂ClNO₃

SMILES:

Clc1cc(C=O)c(OCC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C15H12ClNO3/c16-12-6-7-14(11(8-12)9-18)20-10-15(19)17-13-4-2-1-3-5-13/h1-9H,10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5112 kcal/mol

Physical Properties
Molecular Weight: 289.718 g/mol	logS: -4.17209	SlogP: 3.17	Reactive groups: 1

Topological Properties
Globularity: 0.0151373	Sterimol/B1: 2.6318	Sterimol/B2: 2.64131	Sterimol/B3: 4.43474
Sterimol/B4: 4.6942	Sterimol/L: 17.4789

Surface and Volume Properties
Accessible surface: 515.05	Positive charged surface: 265.385	Negative charged surface: 249.665	Volume: 262
Hydrophobic surface: 404.945	Hydrophilic surface: 110.105

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.