MMsINC Database Search


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MMsINC code: MMs01926218

Type: Neutral
Formula: C₂₀H₁₄ClFO₅

SMILES:

Clc1cccc(F)c1\C=C/1\Oc2c(ccc(OCC(OCC=C)=O)c2)C\1=O

InChI:

InChI=1/C20H14ClFO5/c1-2-8-25-19(23)11-26-12-6-7-13-17(9-12)27-18(20(13)24)10-14-15(21)4-3-5-16(14)22/h2-7,9-10H,1,8,11H2/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.264 kcal/mol

Physical Properties
Molecular Weight: 388.778 g/mol	logS: -6.53254	SlogP: 4.2033	Reactive groups: 1

Topological Properties
Globularity: 0.019256	Sterimol/B1: 2.64511	Sterimol/B2: 3.97793	Sterimol/B3: 4.80518
Sterimol/B4: 6.29904	Sterimol/L: 21.1088

Surface and Volume Properties
Accessible surface: 642.172	Positive charged surface: 331.119	Negative charged surface: 311.054	Volume: 334.875
Hydrophobic surface: 482.394	Hydrophilic surface: 159.778

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.