MMsINC Database Search


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MMsINC code: MMs00072368

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₃

SMILES:

Clc1cc2c(NC(=O)C2(O)CC(=O)c2ccc(N)cc2)cc1

InChI:

InChI=1/C16H13ClN2O3/c17-10-3-6-13-12(7-10)16(22,15(21)19-13)8-14(20)9-1-4-11(18)5-2-9/h1-7,22H,8,18H2,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2715 kcal/mol

Physical Properties
Molecular Weight: 316.744 g/mol	logS: -3.94317	SlogP: 2.6464	Reactive groups: 0

Topological Properties
Globularity: 0.0607588	Sterimol/B1: 3.2997	Sterimol/B2: 3.44027	Sterimol/B3: 3.64709
Sterimol/B4: 6.4966	Sterimol/L: 15.7422

Surface and Volume Properties
Accessible surface: 519.175	Positive charged surface: 268.379	Negative charged surface: 250.796	Volume: 276.5
Hydrophobic surface: 343.945	Hydrophilic surface: 175.23

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.