MMsINC Database Search


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MMsINC code: MMs02251959

Type: Neutral
Formula: C₁₇H₁₆Cl₂O₂

SMILES:

Clc1ccc(cc1)C(C(OCCC)=O)c1ccc(Cl)cc1

InChI:

InChI=1/C17H16Cl2O2/c1-2-11-21-17(20)16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-10,16H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2037 kcal/mol

Physical Properties
Molecular Weight: 323.219 g/mol	logS: -5.4681	SlogP: 5.0785	Reactive groups: 0

Topological Properties
Globularity: 0.164767	Sterimol/B1: 3.75236	Sterimol/B2: 3.86389	Sterimol/B3: 4.05913
Sterimol/B4: 8.76486	Sterimol/L: 15.4789

Surface and Volume Properties
Accessible surface: 569.678	Positive charged surface: 280.011	Negative charged surface: 289.667	Volume: 298.625
Hydrophobic surface: 522.717	Hydrophilic surface: 46.961

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.