MMsINC Database Search


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MMsINC code: MMs00694397

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1cccc(NC(=O)CCN2C(=O)c3c(cccc3)C2=O)c1C

InChI:

InChI=1/C18H15ClN2O3/c1-11-14(19)7-4-8-15(11)20-16(22)9-10-21-17(23)12-5-2-3-6-13(12)18(21)24/h2-8H,9-10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1258 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -4.70784	SlogP: 3.27322	Reactive groups: 0

Topological Properties
Globularity: 0.0402245	Sterimol/B1: 2.17866	Sterimol/B2: 2.83797	Sterimol/B3: 4.45561
Sterimol/B4: 6.5151	Sterimol/L: 18.3968

Surface and Volume Properties
Accessible surface: 577.996	Positive charged surface: 294.724	Negative charged surface: 283.271	Volume: 308.625
Hydrophobic surface: 467.945	Hydrophilic surface: 110.051

Pharmacophoric Properties
Hydrogen bond donors: 1	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.