MMsINC Database Search


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MMsINC code: MMs02145813

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃

SMILES:

Clc1ccccc1C(=O)Nc1[nH]c2c(cccc2)c1C(OC)=O

InChI:

InChI=1/C17H13ClN2O3/c1-23-17(22)14-11-7-3-5-9-13(11)19-15(14)20-16(21)10-6-2-4-8-12(10)18/h2-9,19H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4501 kcal/mol

Physical Properties
Molecular Weight: 328.755 g/mol	logS: -5.07205	SlogP: 3.8602	Reactive groups: 0

Topological Properties
Globularity: 0.012405	Sterimol/B1: 2.00912	Sterimol/B2: 2.44021	Sterimol/B3: 3.71665
Sterimol/B4: 9.55191	Sterimol/L: 16.0597

Surface and Volume Properties
Accessible surface: 551.531	Positive charged surface: 278.252	Negative charged surface: 267.809	Volume: 290.25
Hydrophobic surface: 481.026	Hydrophilic surface: 70.505

Pharmacophoric Properties
Hydrogen bond donors: 2	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.