MMsINC Database Search


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MMsINC code: MMs00305209

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₃

SMILES:

Clc1ccccc1CNC(=O)CCN1c2c(OC1=O)cccc2

InChI:

InChI=1/C17H15ClN2O3/c18-13-6-2-1-5-12(13)11-19-16(21)9-10-20-14-7-3-4-8-15(14)23-17(20)22/h1-8H,9-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4324 kcal/mol

Physical Properties
Molecular Weight: 330.771 g/mol	logS: -4.61305	SlogP: 3.6317	Reactive groups: 0

Topological Properties
Globularity: 0.0620968	Sterimol/B1: 2.85	Sterimol/B2: 3.08823	Sterimol/B3: 4.23045
Sterimol/B4: 6.75718	Sterimol/L: 16.9017

Surface and Volume Properties
Accessible surface: 568.709	Positive charged surface: 299.039	Negative charged surface: 269.67	Volume: 299.75
Hydrophobic surface: 455.555	Hydrophilic surface: 113.154

Pharmacophoric Properties
Hydrogen bond donors: 1	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.