MMsINC Database Search


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MMsINC code: MMs02671776

Type: Neutral
Formula: C₁₅H₁₄Cl₂O₂

SMILES:

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

InChI:

InChI=1/C15H14Cl2O2/c1-10(18)15(19,11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h2-10,18-19H,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2219 kcal/mol

Physical Properties
Molecular Weight: 297.181 g/mol	logS: -4.51705	SlogP: 3.9216	Reactive groups: 0

Topological Properties
Globularity: 0.325844	Sterimol/B1: 2.33121	Sterimol/B2: 3.59278	Sterimol/B3: 3.97421
Sterimol/B4: 7.80299	Sterimol/L: 13.8546

Surface and Volume Properties
Accessible surface: 490.758	Positive charged surface: 209.466	Negative charged surface: 281.293	Volume: 265.625
Hydrophobic surface: 411.595	Hydrophilic surface: 79.163

Pharmacophoric Properties
Hydrogen bond donors: 2	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.