MMsINC Database Search


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MMsINC code: MMs02335072

Type: Neutral
Formula: C₁₆H₁₆Cl₂O₂

SMILES:

Clc1ccc(cc1)C(O)(COCC)c1ccc(Cl)cc1

InChI:

InChI=1/C16H16Cl2O2/c1-2-20-11-16(19,12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-10,19H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0873 kcal/mol

Physical Properties
Molecular Weight: 311.208 g/mol	logS: -4.86223	SlogP: 4.5773	Reactive groups: 0

Topological Properties
Globularity: 0.32829	Sterimol/B1: 2.425	Sterimol/B2: 3.35799	Sterimol/B3: 5.16469
Sterimol/B4: 9.49849	Sterimol/L: 12.5555

Surface and Volume Properties
Accessible surface: 527.148	Positive charged surface: 258.121	Negative charged surface: 269.027	Volume: 284.375
Hydrophobic surface: 473.428	Hydrophilic surface: 53.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.