MMsINC Database Search


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MMsINC code: MMs01449797

Type: Neutral
Formula: C₁₈H₁₄ClFN₂O₆

SMILES:

Clc1cc(F)ccc1C(OCC(=O)NC(=O)Nc1cc2OCCOc2cc1)=O

InChI:

InChI=1/C18H14ClFN2O6/c19-13-7-10(20)1-3-12(13)17(24)28-9-16(23)22-18(25)21-11-2-4-14-15(8-11)27-6-5-26-14/h1-4,7-8H,5-6,9H2,(H2,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3986 kcal/mol

Physical Properties
Molecular Weight: 408.769 g/mol	logS: -5.27044	SlogP: 2.7554	Reactive groups: 0

Topological Properties
Globularity: 0.0122747	Sterimol/B1: 2.12214	Sterimol/B2: 3.88955	Sterimol/B3: 4.29908
Sterimol/B4: 5.13029	Sterimol/L: 21.4507

Surface and Volume Properties
Accessible surface: 643.311	Positive charged surface: 374.492	Negative charged surface: 268.819	Volume: 334.75
Hydrophobic surface: 496.171	Hydrophilic surface: 147.14

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.