MMsINC Database Search


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MMsINC code: MMs00708980

Type: Neutral
Formula: C₁₅H₁₄Cl₂O₃

SMILES:

Clc1cccc(Cl)c1COc1ccc(cc1OC)CO

InChI:

InChI=1/C15H14Cl2O3/c1-19-15-7-10(8-18)5-6-14(15)20-9-11-12(16)3-2-4-13(11)17/h2-7,18H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2583 kcal/mol

Physical Properties
Molecular Weight: 313.18 g/mol	logS: -4.49314	SlogP: 4.6061	Reactive groups: 0

Topological Properties
Globularity: 0.0789126	Sterimol/B1: 2.45774	Sterimol/B2: 4.71523	Sterimol/B3: 4.76905
Sterimol/B4: 7.43169	Sterimol/L: 15.7279

Surface and Volume Properties
Accessible surface: 538.496	Positive charged surface: 294.536	Negative charged surface: 243.96	Volume: 275.75
Hydrophobic surface: 459.818	Hydrophilic surface: 78.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.