MMsINC Database Search


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MMsINC code: MMs00598155

Type: Neutral
Formula: C₁₈H₁₄ClNO₂

SMILES:

Clc1ccccc1NC(=O)c1cc2c(cc1OC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.197 kcal/mol

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

Topological Properties
Globularity: 0.0162394	Sterimol/B1: 2.40874	Sterimol/B2: 2.84953	Sterimol/B3: 3.02174
Sterimol/B4: 8.73606	Sterimol/L: 16.2279

Surface and Volume Properties
Accessible surface: 541.03	Positive charged surface: 290.708	Negative charged surface: 239.251	Volume: 288
Hydrophobic surface: 511.08	Hydrophilic surface: 29.95

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.