MMsINC Database Search


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MMsINC code: MMs01789538

Type: Neutral
Formula: C₂₂H₁₈ClNO₄

SMILES:

Clc1cc2c(OC(=O)C=C2C)cc1OCC(=O)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C22H18ClNO4/c1-12-8-21(26)28-19-10-20(16(23)9-15(12)19)27-11-18(25)22-13(2)24(3)17-7-5-4-6-14(17)22/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.543 kcal/mol

Physical Properties
Molecular Weight: 395.842 g/mol	logS: -6.48262	SlogP: 5.08332	Reactive groups: 0

Topological Properties
Globularity: 0.00651509	Sterimol/B1: 2.37761	Sterimol/B2: 2.51169	Sterimol/B3: 5.22521
Sterimol/B4: 6.49205	Sterimol/L: 18.0029

Surface and Volume Properties
Accessible surface: 635.576	Positive charged surface: 328.953	Negative charged surface: 301.545	Volume: 358.75
Hydrophobic surface: 532.143	Hydrophilic surface: 103.433

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.