MMsINC Database Search


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MMsINC code: MMs01246344

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccc(OCC(OCC(=O)Nc2ccc(cc2)CC)=O)cc1

InChI:

InChI=1/C18H18ClNO4/c1-2-13-3-7-15(8-4-13)20-17(21)11-24-18(22)12-23-16-9-5-14(19)6-10-16/h3-10H,2,11-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5315 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.56329	SlogP: 3.46307	Reactive groups: 1

Topological Properties
Globularity: 0.0121708	Sterimol/B1: 2.34945	Sterimol/B2: 3.40228	Sterimol/B3: 3.66726
Sterimol/B4: 4.97988	Sterimol/L: 22.4966

Surface and Volume Properties
Accessible surface: 639.819	Positive charged surface: 357.836	Negative charged surface: 281.983	Volume: 320.625
Hydrophobic surface: 518.101	Hydrophilic surface: 121.718

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.