MMsINC Database Search


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MMsINC code: MMs01712772

Type: Neutral
Formula: C₁₈H₁₇ClFNO₄

SMILES:

Clc1cc(F)c(NC(=O)COC(=O)COc2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C18H17ClFNO4/c1-11-3-5-14(7-12(11)2)24-10-18(23)25-9-17(22)21-16-6-4-13(19)8-15(16)20/h3-8H,9-10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1351 kcal/mol

Physical Properties
Molecular Weight: 365.788 g/mol	logS: -5.81697	SlogP: 3.65664	Reactive groups: 1

Topological Properties
Globularity: 0.00921475	Sterimol/B1: 2.53272	Sterimol/B2: 2.68605	Sterimol/B3: 2.89711
Sterimol/B4: 5.47448	Sterimol/L: 21.4558

Surface and Volume Properties
Accessible surface: 637.055	Positive charged surface: 334.325	Negative charged surface: 302.73	Volume: 322.125
Hydrophobic surface: 538.809	Hydrophilic surface: 98.246

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.