MMsINC Database Search


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MMsINC code: MMs02685734

Type: Neutral
Formula: C₁₆H₁₁ClO₃

SMILES:

Clc1ccccc1\C=C\C(Oc1ccc(cc1)C=O)=O

InChI:

InChI=1/C16H11ClO3/c17-15-4-2-1-3-13(15)7-10-16(19)20-14-8-5-12(11-18)6-9-14/h1-11H/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8841 kcal/mol

Physical Properties
Molecular Weight: 286.714 g/mol	logS: -4.74516	SlogP: 3.7713	Reactive groups: 1

Topological Properties
Globularity: 0.0356895	Sterimol/B1: 2.45369	Sterimol/B2: 3.08539	Sterimol/B3: 3.65624
Sterimol/B4: 6.10956	Sterimol/L: 17.6961

Surface and Volume Properties
Accessible surface: 522.887	Positive charged surface: 238.502	Negative charged surface: 284.385	Volume: 263.875
Hydrophobic surface: 421.412	Hydrophilic surface: 101.475

Pharmacophoric Properties
Hydrogen bond donors: 0	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.