MMsINC Database Search


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MMsINC code: MMs02093047

Type: Neutral
Formula: C₁₅H₁₄Cl₂O₂

SMILES:

Clc1cc(Cl)ccc1COc1ccc(cc1)C(O)C

InChI:

InChI=1/C15H14Cl2O2/c1-10(18)11-3-6-14(7-4-11)19-9-12-2-5-13(16)8-15(12)17/h2-8,10,18H,9H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7361 kcal/mol

Physical Properties
Molecular Weight: 297.181 g/mol	logS: -4.76997	SlogP: 4.9876	Reactive groups: 0

Topological Properties
Globularity: 0.0237841	Sterimol/B1: 2.07301	Sterimol/B2: 3.96674	Sterimol/B3: 4.13693
Sterimol/B4: 4.93195	Sterimol/L: 17.3938

Surface and Volume Properties
Accessible surface: 529.405	Positive charged surface: 248.901	Negative charged surface: 280.505	Volume: 269.625
Hydrophobic surface: 459.239	Hydrophilic surface: 70.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.