MMsINC Database Search


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MMsINC code: MMs01310743

Type: Neutral
Formula: C₂₃H₁₇ClN₂O₄

SMILES:

Clc1cc(ccc1NC(=O)COC(=O)c1cc(nc2c1cccc2)-c1occc1)C

InChI:

InChI=1/C23H17ClN2O4/c1-14-8-9-19(17(24)11-14)26-22(27)13-30-23(28)16-12-20(21-7-4-10-29-21)25-18-6-3-2-5-15(16)18/h2-12H,13H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.444 kcal/mol

Physical Properties
Molecular Weight: 420.852 g/mol	logS: -7.52242	SlogP: 5.25212	Reactive groups: 0

Topological Properties
Globularity: 0.00978848	Sterimol/B1: 2.49748	Sterimol/B2: 3.71978	Sterimol/B3: 5.95383
Sterimol/B4: 7.29273	Sterimol/L: 19.2563

Surface and Volume Properties
Accessible surface: 701.598	Positive charged surface: 356.654	Negative charged surface: 340.039	Volume: 375.75
Hydrophobic surface: 605.12	Hydrophilic surface: 96.478

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.