MMsINC Database Search


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MMsINC code: MMs00601601

Type: Neutral
Formula: C₁₃H₈Cl₂O₂

SMILES:

Clc1ccc(cc1)C(Oc1ccc(Cl)cc1)=O

InChI:

InChI=1/C13H8Cl2O2/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2018 kcal/mol

Physical Properties
Molecular Weight: 267.111 g/mol	logS: -4.96752	SlogP: 4.2126	Reactive groups: 0

Topological Properties
Globularity: 0.0616834	Sterimol/B1: 2.35841	Sterimol/B2: 2.42028	Sterimol/B3: 3.85892
Sterimol/B4: 4.60984	Sterimol/L: 16.592

Surface and Volume Properties
Accessible surface: 467.447	Positive charged surface: 175.684	Negative charged surface: 291.764	Volume: 228.625
Hydrophobic surface: 437.825	Hydrophilic surface: 29.622

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.