MMsINC Database Search


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MMsINC code: MMs02698072

Type: Neutral
Formula: C₁₅H₁₄Cl₂O

SMILES:

Clc1cccc(Cl)c1COc1cc(cc(c1)C)C

InChI:

InChI=1/C15H14Cl2O/c1-10-6-11(2)8-12(7-10)18-9-13-14(16)4-3-5-15(13)17/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7698 kcal/mol

Physical Properties
Molecular Weight: 281.182 g/mol	logS: -5.61958	SlogP: 5.45564	Reactive groups: 0

Topological Properties
Globularity: 0.0855206	Sterimol/B1: 2.1586	Sterimol/B2: 4.74463	Sterimol/B3: 4.74639
Sterimol/B4: 7.27615	Sterimol/L: 14.3657

Surface and Volume Properties
Accessible surface: 512.198	Positive charged surface: 236.346	Negative charged surface: 275.852	Volume: 260
Hydrophobic surface: 504.248	Hydrophilic surface: 7.95

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.