MMsINC Database Search


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MMsINC code: MMs02143085

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCc1cc2OCOc2cc1

InChI:

InChI=1/C17H13ClN2O3/c18-12-2-3-13-11(6-12)7-14(20-13)17(21)19-8-10-1-4-15-16(5-10)23-9-22-15/h1-7,20H,8-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4175 kcal/mol

Physical Properties
Molecular Weight: 328.755 g/mol	logS: -4.43112	SlogP: 3.7464	Reactive groups: 0

Topological Properties
Globularity: 0.0460151	Sterimol/B1: 2.70849	Sterimol/B2: 3.93363	Sterimol/B3: 4.84349
Sterimol/B4: 5.19226	Sterimol/L: 18.7101

Surface and Volume Properties
Accessible surface: 563.643	Positive charged surface: 295.788	Negative charged surface: 262.291	Volume: 288.625
Hydrophobic surface: 432.351	Hydrophilic surface: 131.292

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.