MMsINC Database Search


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MMsINC code: MMs02509896

Type: Neutral
Formula: C₁₅H₁₁ClO₃

SMILES:

Clc1cc(C(=O)\C=C\c2ccc(O)cc2)c(O)cc1

InChI:

InChI=1/C15H11ClO3/c16-11-4-8-15(19)13(9-11)14(18)7-3-10-1-5-12(17)6-2-10/h1-9,17,19H/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0801 kcal/mol

Physical Properties
Molecular Weight: 274.703 g/mol	logS: -3.9739	SlogP: 3.6473	Reactive groups: 1

Topological Properties
Globularity: 0.00272063	Sterimol/B1: 2.22695	Sterimol/B2: 2.23705	Sterimol/B3: 2.70497
Sterimol/B4: 7.01221	Sterimol/L: 15.3287

Surface and Volume Properties
Accessible surface: 492.727	Positive charged surface: 224.488	Negative charged surface: 268.239	Volume: 248
Hydrophobic surface: 369.992	Hydrophilic surface: 122.735

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