MMsINC Database Search


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MMsINC code: MMs01395779

Type: Neutral
Formula: C₁₈H₁₆ClNO₅

SMILES:

Clc1ccc(cc1)C(=O)NCC(OCC(=O)c1ccccc1OC)=O

InChI:

InChI=1/C18H16ClNO5/c1-24-16-5-3-2-4-14(16)15(21)11-25-17(22)10-20-18(23)12-6-8-13(19)9-7-12/h2-9H,10-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7338 kcal/mol

Physical Properties
Molecular Weight: 361.781 g/mol	logS: -4.8231	SlogP: 2.5045	Reactive groups: 1

Topological Properties
Globularity: 0.00391331	Sterimol/B1: 2.37825	Sterimol/B2: 2.37834	Sterimol/B3: 2.57183
Sterimol/B4: 7.26693	Sterimol/L: 20.5572

Surface and Volume Properties
Accessible surface: 631.115	Positive charged surface: 352.419	Negative charged surface: 278.696	Volume: 324.875
Hydrophobic surface: 504.45	Hydrophilic surface: 126.665

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.