MMsINC Database Search


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MMsINC code: MMs02663390

Type: Neutral
Formula: C₁₅H₁₃ClO₃

SMILES:

Clc1ccc(cc1)CC(Oc1ccccc1OC)=O

InChI:

InChI=1/C15H13ClO3/c1-18-13-4-2-3-5-14(13)19-15(17)10-11-6-8-12(16)9-7-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7699 kcal/mol

Physical Properties
Molecular Weight: 276.719 g/mol	logS: -4.34508	SlogP: 3.49667	Reactive groups: 0

Topological Properties
Globularity: 0.089448	Sterimol/B1: 2.36737	Sterimol/B2: 3.5619	Sterimol/B3: 4.33559
Sterimol/B4: 7.24059	Sterimol/L: 14.8646

Surface and Volume Properties
Accessible surface: 513.193	Positive charged surface: 287.499	Negative charged surface: 225.694	Volume: 255
Hydrophobic surface: 482.352	Hydrophilic surface: 30.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.