MMsINC Database Search


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MMsINC code: MMs03105546

Type: Neutral
Formula: C₁₅H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)-c1c(C(OC)=O)c(n(C)c1C=O)C

InChI:

InChI=1/C15H14ClNO3/c1-9-13(15(19)20-3)14(12(8-18)17(9)2)10-4-6-11(16)7-5-10/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7692 kcal/mol

Physical Properties
Molecular Weight: 291.734 g/mol	logS: -3.73693	SlogP: 3.61222	Reactive groups: 1

Topological Properties
Globularity: 0.102077	Sterimol/B1: 3.10654	Sterimol/B2: 3.50548	Sterimol/B3: 5.13293
Sterimol/B4: 6.62749	Sterimol/L: 13.7017

Surface and Volume Properties
Accessible surface: 516.05	Positive charged surface: 303.681	Negative charged surface: 212.368	Volume: 270
Hydrophobic surface: 423.44	Hydrophilic surface: 92.61

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.