MMsINC Database Search


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MMsINC code: MMs03837588

Type: Neutral
Formula: C₁₇H₁₆ClNO₂

SMILES:

Clc1cc(ccc1)CNC(=O)\C=C/c1ccc(OC)cc1

InChI:

InChI=1/C17H16ClNO2/c1-21-16-8-5-13(6-9-16)7-10-17(20)19-12-14-3-2-4-15(18)11-14/h2-11H,12H2,1H3,(H,19,20)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2743 kcal/mol

Physical Properties
Molecular Weight: 301.773 g/mol	logS: -4.5894	SlogP: 3.9446	Reactive groups: 0

Topological Properties
Globularity: 0.0587723	Sterimol/B1: 2.15268	Sterimol/B2: 3.57836	Sterimol/B3: 3.89138
Sterimol/B4: 7.74446	Sterimol/L: 16.166

Surface and Volume Properties
Accessible surface: 559.668	Positive charged surface: 323.098	Negative charged surface: 236.569	Volume: 288.375
Hydrophobic surface: 515.596	Hydrophilic surface: 44.072

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.