MMsINC Database Search


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MMsINC code: MMs00173559

Type: Neutral
Formula: C₂₀H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)C(OC(=O)CCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C20H18ClNO3/c1-13(20(24)14-6-9-16(21)10-7-14)25-19(23)11-8-15-12-22-18-5-3-2-4-17(15)18/h2-7,9-10,12-13,22H,8,11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8372 kcal/mol

Physical Properties
Molecular Weight: 355.821 g/mol	logS: -5.16065	SlogP: 4.56847	Reactive groups: 1

Topological Properties
Globularity: 0.0410602	Sterimol/B1: 2.17753	Sterimol/B2: 3.42338	Sterimol/B3: 4.21424
Sterimol/B4: 7.38096	Sterimol/L: 19.8952

Surface and Volume Properties
Accessible surface: 627.487	Positive charged surface: 316.847	Negative charged surface: 305.837	Volume: 331.875
Hydrophobic surface: 498.766	Hydrophilic surface: 128.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.