MMsINC Database Search


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MMsINC code: MMs01430763

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1COC(=O)c1ccc(cc1)CO

InChI:

InChI=1/C15H12Cl2O3/c16-13-6-5-12(14(17)7-13)9-20-15(19)11-3-1-10(8-18)2-4-11/h1-7,18H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.743 kcal/mol

Physical Properties
Molecular Weight: 311.164 g/mol	logS: -4.77411	SlogP: 4.3755	Reactive groups: 0

Topological Properties
Globularity: 0.0103892	Sterimol/B1: 2.20958	Sterimol/B2: 3.01082	Sterimol/B3: 3.41283
Sterimol/B4: 5.83515	Sterimol/L: 16.7068

Surface and Volume Properties
Accessible surface: 530.285	Positive charged surface: 235.988	Negative charged surface: 294.297	Volume: 271.25
Hydrophobic surface: 427.479	Hydrophilic surface: 102.806

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.