MMsINC Database Search


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MMsINC code: MMs01709112

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)c1ccc(OCC(=O)NCCOC)cc1

InChI:

InChI=1/C18H18ClNO4/c1-23-11-10-20-17(21)12-24-16-8-4-14(5-9-16)18(22)13-2-6-15(19)7-3-13/h2-9H,10-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.164 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -4.55757	SlogP: 2.7124	Reactive groups: 0

Topological Properties
Globularity: 0.0134583	Sterimol/B1: 2.98457	Sterimol/B2: 3.00084	Sterimol/B3: 3.00565
Sterimol/B4: 5.36038	Sterimol/L: 21.6285

Surface and Volume Properties
Accessible surface: 627.296	Positive charged surface: 375.721	Negative charged surface: 251.575	Volume: 319.75
Hydrophobic surface: 527.37	Hydrophilic surface: 99.926

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.