MMsINC Database Search


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MMsINC code: MMs00792987

Type: Neutral
Formula: C₁₅H₁₁ClO₄

SMILES:

Clc1ccccc1OC(=O)C1Oc2c(OC1)cccc2

InChI:

InChI=1/C15H11ClO4/c16-10-5-1-2-6-11(10)20-15(17)14-9-18-12-7-3-4-8-13(12)19-14/h1-8,14H,9H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7088 kcal/mol

Physical Properties
Molecular Weight: 290.702 g/mol	logS: -4.50927	SlogP: 3.0854	Reactive groups: 0

Topological Properties
Globularity: 0.0416566	Sterimol/B1: 2.8638	Sterimol/B2: 3.48776	Sterimol/B3: 4.08078
Sterimol/B4: 4.25966	Sterimol/L: 16.1859

Surface and Volume Properties
Accessible surface: 499.486	Positive charged surface: 253.586	Negative charged surface: 245.9	Volume: 251.875
Hydrophobic surface: 453.318	Hydrophilic surface: 46.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.