MMsINC Database Search


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MMsINC code: MMs00598156

Type: Neutral
Formula: C₁₈H₁₄ClNO₂

SMILES:

Clc1cc(NC(=O)c2cc3c(cc2OC)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7823 kcal/mol

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

Topological Properties
Globularity: 0.0200596	Sterimol/B1: 2.35275	Sterimol/B2: 2.40074	Sterimol/B3: 3.90126
Sterimol/B4: 8.69419	Sterimol/L: 16.238

Surface and Volume Properties
Accessible surface: 548.42	Positive charged surface: 289.889	Negative charged surface: 247.143	Volume: 288.375
Hydrophobic surface: 512.741	Hydrophilic surface: 35.679

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.