MMsINC Database Search


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MMsINC code: MMs02664054

Type: Neutral
Formula: C₁₇H₁₁ClO₃

SMILES:

Clc1cc(ccc1)C(Oc1cc2cc(O)ccc2cc1)=O

InChI:

InChI=1/C17H11ClO3/c18-14-3-1-2-12(8-14)17(20)21-16-7-5-11-4-6-15(19)9-13(11)10-16/h1-10,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6087 kcal/mol

Physical Properties
Molecular Weight: 298.725 g/mol	logS: -5.74916	SlogP: 4.418	Reactive groups: 0

Topological Properties
Globularity: 0.0514617	Sterimol/B1: 2.373	Sterimol/B2: 4.15526	Sterimol/B3: 4.16139
Sterimol/B4: 5.45366	Sterimol/L: 16.2649

Surface and Volume Properties
Accessible surface: 528.506	Positive charged surface: 242.99	Negative charged surface: 274.446	Volume: 268
Hydrophobic surface: 447.165	Hydrophilic surface: 81.341

Pharmacophoric Properties
Hydrogen bond donors: 1	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.