MMsINC Database Search


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MMsINC code: MMs02698070

Type: Neutral
Formula: C₁₇H₁₂Cl₂O

SMILES:

Clc1cccc(Cl)c1COc1c2c(ccc1)cccc2

InChI:

InChI=1/C17H12Cl2O/c18-15-8-4-9-16(19)14(15)11-20-17-10-3-6-12-5-1-2-7-13(12)17/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4121 kcal/mol

Physical Properties
Molecular Weight: 303.188 g/mol	logS: -6.54962	SlogP: 5.992	Reactive groups: 0

Topological Properties
Globularity: 0.0814401	Sterimol/B1: 3.04639	Sterimol/B2: 4.74181	Sterimol/B3: 4.74859
Sterimol/B4: 7.02675	Sterimol/L: 14.5415

Surface and Volume Properties
Accessible surface: 517.823	Positive charged surface: 214.993	Negative charged surface: 291.759	Volume: 273.5
Hydrophobic surface: 514.005	Hydrophilic surface: 3.818

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.