MMsINC Database Search


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MMsINC code: MMs01422047

Type: Neutral
Formula: C₁₈H₁₆ClNO₅

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)COc1ccc(cc1)C=O

InChI:

InChI=1/C18H16ClNO5/c19-15-5-1-13(2-6-15)9-20-17(22)11-25-18(23)12-24-16-7-3-14(10-21)4-8-16/h1-8,10H,9,11-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9918 kcal/mol

Physical Properties
Molecular Weight: 361.781 g/mol	logS: -4.5243	SlogP: 2.6573	Reactive groups: 1

Topological Properties
Globularity: 0.0202096	Sterimol/B1: 2.42055	Sterimol/B2: 3.40221	Sterimol/B3: 4.37073
Sterimol/B4: 4.81706	Sterimol/L: 23.2194

Surface and Volume Properties
Accessible surface: 654.844	Positive charged surface: 357.673	Negative charged surface: 297.171	Volume: 324.125
Hydrophobic surface: 480.238	Hydrophilic surface: 174.606

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.