MMsINC Database Search


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MMsINC code: MMs00645102

Type: Neutral
Formula: C₁₅H₁₁ClO₄

SMILES:

Clc1cc(ccc1)C(Oc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C15H11ClO4/c1-19-14(17)10-5-7-13(8-6-10)20-15(18)11-3-2-4-12(16)9-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7227 kcal/mol

Physical Properties
Molecular Weight: 290.702 g/mol	logS: -4.61496	SlogP: 3.3458	Reactive groups: 0

Topological Properties
Globularity: 0.0383817	Sterimol/B1: 2.41778	Sterimol/B2: 3.60054	Sterimol/B3: 3.77225
Sterimol/B4: 4.35002	Sterimol/L: 17.3513

Surface and Volume Properties
Accessible surface: 528.3	Positive charged surface: 277.534	Negative charged surface: 250.766	Volume: 258.75
Hydrophobic surface: 454.365	Hydrophilic surface: 73.935

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.