MMsINC Database Search


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MMsINC code: MMs02363418

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1cccc(C)c1NC(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C14H13ClN2O2/c1-9-4-2-7-12(15)13(9)17-14(19)16-10-5-3-6-11(18)8-10/h2-8,18H,1H3,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1804 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.78486	SlogP: 3.99802	Reactive groups: 0

Topological Properties
Globularity: 0.0614878	Sterimol/B1: 2.17767	Sterimol/B2: 2.81093	Sterimol/B3: 4.39677
Sterimol/B4: 6.50447	Sterimol/L: 14.7667

Surface and Volume Properties
Accessible surface: 489.045	Positive charged surface: 269.173	Negative charged surface: 219.872	Volume: 247.625
Hydrophobic surface: 395.569	Hydrophilic surface: 93.476

Pharmacophoric Properties
Hydrogen bond donors: 3	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.