MMsINC Database Search


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MMsINC code: MMs02097160

Type: Neutral
Formula: C₁₅H₁₁ClO₄

SMILES:

Clc1ccc(cc1)C1CC(Oc2c1c(O)cc(O)c2)=O

InChI:

InChI=1/C15H11ClO4/c16-9-3-1-8(2-4-9)11-7-14(19)20-13-6-10(17)5-12(18)15(11)13/h1-6,11,17-18H,7H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9063 kcal/mol

Physical Properties
Molecular Weight: 290.702 g/mol	logS: -3.86142	SlogP: 3.1922	Reactive groups: 0

Topological Properties
Globularity: 0.171865	Sterimol/B1: 2.52417	Sterimol/B2: 4.57926	Sterimol/B3: 5.1858
Sterimol/B4: 5.65496	Sterimol/L: 13.38

Surface and Volume Properties
Accessible surface: 468.945	Positive charged surface: 236.352	Negative charged surface: 232.592	Volume: 248.375
Hydrophobic surface: 325.922	Hydrophilic surface: 143.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.