MMsINC Database Search


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MMsINC code: MMs00845492

Type: Neutral
Formula: C₁₈H₁₄ClNO₂

SMILES:

Clc1ccc(NC(=O)c2cc3c(cc2OC)cccc3)cc1

InChI:

InChI=1/C18H14ClNO2/c1-22-17-11-13-5-3-2-4-12(13)10-16(17)18(21)20-15-8-6-14(19)7-9-15/h2-11H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0369 kcal/mol

Physical Properties
Molecular Weight: 311.768 g/mol	logS: -6.01742	SlogP: 4.7541	Reactive groups: 0

Topological Properties
Globularity: 0.0151866	Sterimol/B1: 2.39076	Sterimol/B2: 2.40636	Sterimol/B3: 3.00201
Sterimol/B4: 8.72767	Sterimol/L: 17.4442

Surface and Volume Properties
Accessible surface: 550.994	Positive charged surface: 292.616	Negative charged surface: 245.875	Volume: 290
Hydrophobic surface: 517.461	Hydrophilic surface: 33.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.