MMsINC Database Search


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MMsINC code: MMs03302678

Type: Neutral
Formula: C₁₈H₁₃ClO₃

SMILES:

Clc1cc(ccc1C)-c1oc(cc1)\C=C\C(=O)c1occc1

InChI:

InChI=1/C18H13ClO3/c1-12-4-5-13(11-15(12)19)17-9-7-14(22-17)6-8-16(20)18-3-2-10-21-18/h2-11H,1H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4731 kcal/mol

Physical Properties
Molecular Weight: 312.752 g/mol	logS: -6.75659	SlogP: 5.39752	Reactive groups: 1

Topological Properties
Globularity: 0.00235712	Sterimol/B1: 2.10382	Sterimol/B2: 2.51226	Sterimol/B3: 3.05723
Sterimol/B4: 7.79762	Sterimol/L: 17.5598

Surface and Volume Properties
Accessible surface: 566.74	Positive charged surface: 254.375	Negative charged surface: 312.365	Volume: 290.375
Hydrophobic surface: 520.831	Hydrophilic surface: 45.909

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.