MMsINC Database Search


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MMsINC code: MMs02254976

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₂

SMILES:

Clc1cc(Cl)ccc1C(=O)c1cc(ccc1O)C

InChI:

InChI=1/C14H10Cl2O2/c1-8-2-5-13(17)11(6-8)14(18)10-4-3-9(15)7-12(10)16/h2-7,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2804 kcal/mol

Physical Properties
Molecular Weight: 281.138 g/mol	logS: -5.03824	SlogP: 4.23842	Reactive groups: 0

Topological Properties
Globularity: 0.129552	Sterimol/B1: 1.969	Sterimol/B2: 3.49558	Sterimol/B3: 4.77663
Sterimol/B4: 7.41908	Sterimol/L: 13.3118

Surface and Volume Properties
Accessible surface: 468.108	Positive charged surface: 199.569	Negative charged surface: 268.539	Volume: 245.25
Hydrophobic surface: 400.148	Hydrophilic surface: 67.96

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.