MMsINC Database Search


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MMsINC code: MMs01451319

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1cccc(C)c1C

InChI:

InChI=1/C18H18ClNO3/c1-12-4-3-5-16(13(12)2)18(22)23-11-17(21)20-10-14-6-8-15(19)9-7-14/h3-9H,10-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7177 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -5.38921	SlogP: 3.69644	Reactive groups: 0

Topological Properties
Globularity: 0.0282895	Sterimol/B1: 3.23154	Sterimol/B2: 3.61645	Sterimol/B3: 3.70005
Sterimol/B4: 5.56858	Sterimol/L: 20.4312

Surface and Volume Properties
Accessible surface: 600.61	Positive charged surface: 331.706	Negative charged surface: 268.904	Volume: 313
Hydrophobic surface: 517.294	Hydrophilic surface: 83.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.