MMsINC Database Search


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MMsINC code: MMs02091773

Type: Neutral
Formula: C₁₇H₁₅ClO₄

SMILES:

Clc1ccccc1\C=C\C(=O)c1c(OC)cc(OC)cc1O

InChI:

InChI=1/C17H15ClO4/c1-21-12-9-15(20)17(16(10-12)22-2)14(19)8-7-11-5-3-4-6-13(11)18/h3-10,20H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.706 kcal/mol

Physical Properties
Molecular Weight: 318.756 g/mol	logS: -4.43661	SlogP: 3.9589	Reactive groups: 1

Topological Properties
Globularity: 0.106115	Sterimol/B1: 2.86831	Sterimol/B2: 3.53135	Sterimol/B3: 5.48622
Sterimol/B4: 7.13183	Sterimol/L: 16.7316

Surface and Volume Properties
Accessible surface: 565.466	Positive charged surface: 337.372	Negative charged surface: 228.094	Volume: 291.125
Hydrophobic surface: 478.993	Hydrophilic surface: 86.473

Pharmacophoric Properties
Hydrogen bond donors: 1	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.