MMsINC Database Search


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MMsINC code: MMs00148760

Type: Neutral
Formula: C₂₁H₁₆ClNO₃

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)COc2ccccc2)cc1

InChI:

InChI=1/C21H16ClNO3/c22-16-11-12-19(18(13-16)21(25)15-7-3-1-4-8-15)23-20(24)14-26-17-9-5-2-6-10-17/h1-13H,14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.992 kcal/mol

Physical Properties
Molecular Weight: 365.816 g/mol	logS: -6.23879	SlogP: 4.5885	Reactive groups: 0

Topological Properties
Globularity: 0.0888296	Sterimol/B1: 2.81482	Sterimol/B2: 2.9035	Sterimol/B3: 5.37103
Sterimol/B4: 9.58479	Sterimol/L: 17.0116

Surface and Volume Properties
Accessible surface: 618.088	Positive charged surface: 294.351	Negative charged surface: 323.737	Volume: 337.75
Hydrophobic surface: 547.195	Hydrophilic surface: 70.893

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.