MMsINC Database Search


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MMsINC code: MMs02884426

Type: Neutral
Formula: C₂₁H₂₁ClFNO₄

SMILES:

Clc1cccc(F)c1COc1cc2c(n(C)c(C)c2C(OCCOC)=O)cc1

InChI:

InChI=1/C21H21ClFNO4/c1-13-20(21(25)27-10-9-26-3)15-11-14(7-8-19(15)24(13)2)28-12-16-17(22)5-4-6-18(16)23/h4-8,11H,9-10,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6338 kcal/mol

Physical Properties
Molecular Weight: 405.853 g/mol	logS: -5.2541	SlogP: 5.28702	Reactive groups: 0

Topological Properties
Globularity: 0.0729207	Sterimol/B1: 3.75413	Sterimol/B2: 4.04617	Sterimol/B3: 5.23962
Sterimol/B4: 8.40214	Sterimol/L: 17.6335

Surface and Volume Properties
Accessible surface: 704.326	Positive charged surface: 424.333	Negative charged surface: 274.458	Volume: 369.375
Hydrophobic surface: 651.598	Hydrophilic surface: 52.728

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.