MMsINC Database Search


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MMsINC code: MMs00836289

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1ccc(-n2c3c(cc(OC)cc3)c(C(OCC)=O)c2C)cc1

InChI:

InChI=1/C19H18ClNO3/c1-4-24-19(22)18-12(2)21(14-7-5-13(20)6-8-14)17-10-9-15(23-3)11-16(17)18/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1568 kcal/mol

Physical Properties
Molecular Weight: 343.81 g/mol	logS: -5.19965	SlogP: 4.77762	Reactive groups: 0

Topological Properties
Globularity: 0.0839657	Sterimol/B1: 2.56616	Sterimol/B2: 2.81249	Sterimol/B3: 4.78693
Sterimol/B4: 9.9516	Sterimol/L: 16.5335

Surface and Volume Properties
Accessible surface: 604.466	Positive charged surface: 345.371	Negative charged surface: 254.414	Volume: 322.5
Hydrophobic surface: 533.036	Hydrophilic surface: 71.43

Pharmacophoric Properties
Hydrogen bond donors: 0	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.