MMsINC Database Search


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MMsINC code: MMs02082764

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O₄

SMILES:

Clc1cc(NC(=O)C(=O)NCCc2cc(OC)c(OC)cc2)ccc1F

InChI:

InChI=1/C18H18ClFN2O4/c1-25-15-6-3-11(9-16(15)26-2)7-8-21-17(23)18(24)22-12-4-5-14(20)13(19)10-12/h3-6,9-10H,7-8H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.429 kcal/mol

Physical Properties
Molecular Weight: 380.803 g/mol	logS: -4.71894	SlogP: 2.79367	Reactive groups: 0

Topological Properties
Globularity: 0.0375613	Sterimol/B1: 2.44576	Sterimol/B2: 2.79499	Sterimol/B3: 4.31245
Sterimol/B4: 7.13564	Sterimol/L: 21.0016

Surface and Volume Properties
Accessible surface: 663.4	Positive charged surface: 406.835	Negative charged surface: 256.565	Volume: 335.375
Hydrophobic surface: 543.323	Hydrophilic surface: 120.077

Pharmacophoric Properties
Hydrogen bond donors: 2	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.