MMsINC Database Search


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MMsINC code: MMs00645161

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₂

SMILES:

Clc1cc(ccc1Cl)C1CCC(=O)c2c1ccc(O)c2

InChI:

InChI=1/C16H12Cl2O2/c17-14-5-1-9(7-15(14)18)11-4-6-16(20)13-8-10(19)2-3-12(11)13/h1-3,5,7-8,11,19H,4,6H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0729 kcal/mol

Physical Properties
Molecular Weight: 307.176 g/mol	logS: -5.01989	SlogP: 4.8074	Reactive groups: 0

Topological Properties
Globularity: 0.170842	Sterimol/B1: 2.47892	Sterimol/B2: 4.89631	Sterimol/B3: 5.07591
Sterimol/B4: 6.1966	Sterimol/L: 13.1279

Surface and Volume Properties
Accessible surface: 488.272	Positive charged surface: 224.613	Negative charged surface: 263.659	Volume: 263.75
Hydrophobic surface: 396.287	Hydrophilic surface: 91.985

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.