MMsINC Database Search


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MMsINC code: MMs02604615

Type: Neutral
Formula: C₁₇H₁₄ClNO₄

SMILES:

Clc1cc2c(Oc3nc(C)c(cc3C2=O)C(OCC)=O)cc1C

InChI:

InChI=1/C17H14ClNO4/c1-4-22-17(21)10-6-12-15(20)11-7-13(18)8(2)5-14(11)23-16(12)19-9(10)3/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7849 kcal/mol

Physical Properties
Molecular Weight: 331.755 g/mol	logS: -4.97685	SlogP: 3.86524	Reactive groups: 0

Topological Properties
Globularity: 0.0130276	Sterimol/B1: 2.58424	Sterimol/B2: 2.65436	Sterimol/B3: 2.73831
Sterimol/B4: 7.76777	Sterimol/L: 17.219

Surface and Volume Properties
Accessible surface: 556.826	Positive charged surface: 321.351	Negative charged surface: 235.475	Volume: 291.5
Hydrophobic surface: 444.746	Hydrophilic surface: 112.08

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.