MMsINC Database Search


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MMsINC code: MMs00866933

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₄

SMILES:

Clc1cc(Cc2cc(Cl)cc(C(=O)C)c2O)c(O)c(c1)C(=O)C

InChI:

InChI=1/C17H14Cl2O4/c1-8(20)14-6-12(18)4-10(16(14)22)3-11-5-13(19)7-15(9(2)21)17(11)23/h4-7,22-23H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5375 kcal/mol

Physical Properties
Molecular Weight: 353.201 g/mol	logS: -4.55703	SlogP: 4.40057	Reactive groups: 0

Topological Properties
Globularity: 0.140289	Sterimol/B1: 2.65324	Sterimol/B2: 5.41622	Sterimol/B3: 5.63396
Sterimol/B4: 6.53218	Sterimol/L: 15.0158

Surface and Volume Properties
Accessible surface: 550.777	Positive charged surface: 252.641	Negative charged surface: 298.137	Volume: 301.5
Hydrophobic surface: 433.775	Hydrophilic surface: 117.002

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.