MMsINC Database Search


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MMsINC code: MMs01474781

Type: Neutral
Formula: C₁₈H₁₆ClNO₅

SMILES:

Clc1cc(C(OCC(=O)Nc2ccccc2C(=O)C)=O)c(OC)cc1

InChI:

InChI=1/C18H16ClNO5/c1-11(21)13-5-3-4-6-15(13)20-17(22)10-25-18(23)14-9-12(19)7-8-16(14)24-2/h3-9H,10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.751 kcal/mol

Physical Properties
Molecular Weight: 361.781 g/mol	logS: -4.85998	SlogP: 3.3467	Reactive groups: 0

Topological Properties
Globularity: 0.023655	Sterimol/B1: 2.54473	Sterimol/B2: 2.56723	Sterimol/B3: 3.97603
Sterimol/B4: 8.19232	Sterimol/L: 16.9275

Surface and Volume Properties
Accessible surface: 617.968	Positive charged surface: 351.496	Negative charged surface: 266.472	Volume: 321.875
Hydrophobic surface: 513.45	Hydrophilic surface: 104.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.