MMsINC Database Search


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MMsINC code: MMs02554796

Type: Neutral
Formula: C₁₇H₁₆ClNO₂

SMILES:

Clc1cc(C)c(NC(=O)\C=C\c2ccccc2OC)cc1

InChI:

InChI=1/C17H16ClNO2/c1-12-11-14(18)8-9-15(12)19-17(20)10-7-13-5-3-4-6-16(13)21-2/h3-11H,1-2H3,(H,19,20)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6497 kcal/mol

Physical Properties
Molecular Weight: 301.773 g/mol	logS: -4.80583	SlogP: 4.30892	Reactive groups: 0

Topological Properties
Globularity: 0.0140994	Sterimol/B1: 2.2026	Sterimol/B2: 2.82879	Sterimol/B3: 3.23842
Sterimol/B4: 7.01993	Sterimol/L: 17.1091

Surface and Volume Properties
Accessible surface: 555.528	Positive charged surface: 303.66	Negative charged surface: 251.868	Volume: 289.25
Hydrophobic surface: 515.365	Hydrophilic surface: 40.163

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.