MMsINC Database Search


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MMsINC code: MMs00089963

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃

SMILES:

Clc1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)C

InChI:

InChI=1/C17H13ClN2O3/c1-20-13-9-5-2-6-10(13)15(21)14(17(20)23)16(22)19-12-8-4-3-7-11(12)18/h2-9,21H,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8454 kcal/mol

Physical Properties
Molecular Weight: 328.755 g/mol	logS: -4.52359	SlogP: 3.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0167034	Sterimol/B1: 2.22591	Sterimol/B2: 2.8138	Sterimol/B3: 3.11338
Sterimol/B4: 7.35975	Sterimol/L: 16.3026

Surface and Volume Properties
Accessible surface: 524.579	Positive charged surface: 282.155	Negative charged surface: 242.423	Volume: 287.125
Hydrophobic surface: 439.321	Hydrophilic surface: 85.258

Pharmacophoric Properties
Hydrogen bond donors: 2	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.