MMsINC Database Search


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MMsINC code: MMs00920078

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₃

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H13ClN2O3/c1-11(22)12-5-7-15(8-6-12)20-18(23)16-10-17(24-21-16)13-3-2-4-14(19)9-13/h2-10H,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7675 kcal/mol

Physical Properties
Molecular Weight: 340.766 g/mol	logS: -5.59588	SlogP: 4.4499	Reactive groups: 0

Topological Properties
Globularity: 0.00878639	Sterimol/B1: 2.47482	Sterimol/B2: 3.07564	Sterimol/B3: 3.72253
Sterimol/B4: 5.05941	Sterimol/L: 20.0161

Surface and Volume Properties
Accessible surface: 579.729	Positive charged surface: 267.252	Negative charged surface: 312.476	Volume: 303
Hydrophobic surface: 462.348	Hydrophilic surface: 117.381

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.