MMsINC Database Search


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MMsINC code: MMs00081858

Type: Neutral
Formula: C₁₈H₁₆ClNO₃

SMILES:

Clc1ccccc1C1=COc2c(ccc(O)c2CN(C)C)C1=O

InChI:

InChI=1/C18H16ClNO3/c1-20(2)9-13-16(21)8-7-12-17(22)14(10-23-18(12)13)11-5-3-4-6-15(11)19/h3-8,10,21H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3684 kcal/mol

Physical Properties
Molecular Weight: 329.783 g/mol	logS: -4.50307	SlogP: 3.9898	Reactive groups: 1

Topological Properties
Globularity: 0.0801414	Sterimol/B1: 2.25183	Sterimol/B2: 3.82193	Sterimol/B3: 4.39222
Sterimol/B4: 7.64632	Sterimol/L: 15.5333

Surface and Volume Properties
Accessible surface: 540.826	Positive charged surface: 334.297	Negative charged surface: 206.529	Volume: 303.75
Hydrophobic surface: 467.581	Hydrophilic surface: 73.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00081859
ASINEX-ZINC00142600