MMsINC Database Search


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MMsINC code: MMs00346587

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(O)cc1

InChI:

InChI=1/C17H13ClN2O3/c1-10-15(17(22)19-11-6-8-12(21)9-7-11)16(20-23-10)13-4-2-3-5-14(13)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)=87.5493 kcal/mol

Physical Properties
Molecular Weight: 328.755 g/mol	logS: -5.08213	SlogP: 4.26132	Reactive groups: 0

Topological Properties
Globularity: 0.123299	Sterimol/B1: 2.35622	Sterimol/B2: 3.78997	Sterimol/B3: 4.04758
Sterimol/B4: 9.98057	Sterimol/L: 14.04

Surface and Volume Properties
Accessible surface: 549.131	Positive charged surface: 264.697	Negative charged surface: 284.434	Volume: 290.875
Hydrophobic surface: 449.265	Hydrophilic surface: 99.866

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.