MMsINC Database Search


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MMsINC code: MMs02668819

Type: Neutral
Formula: C₁₇H₁₆Cl₂O₂

SMILES:

Clc1c(OC(=O)c2ccccc2Cl)c(ccc1C)C(C)C

InChI:

InChI=1/C17H16Cl2O2/c1-10(2)12-9-8-11(3)15(19)16(12)21-17(20)13-6-4-5-7-14(13)18/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4004 kcal/mol

Physical Properties
Molecular Weight: 323.219 g/mol	logS: -6.3189	SlogP: 5.64442	Reactive groups: 0

Topological Properties
Globularity: 0.13546	Sterimol/B1: 2.27892	Sterimol/B2: 3.75912	Sterimol/B3: 4.96351
Sterimol/B4: 8.42219	Sterimol/L: 14.1723

Surface and Volume Properties
Accessible surface: 537.922	Positive charged surface: 265.258	Negative charged surface: 272.664	Volume: 296.25
Hydrophobic surface: 489.875	Hydrophilic surface: 48.047

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.