MMsINC Database Search


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MMsINC code: MMs00854182

Type: Neutral
Formula: C₁₆H₁₃ClO₃

SMILES:

Clc1ccccc1C(Oc1ccc(cc1)C(=O)CC)=O

InChI:

InChI=1/C16H13ClO3/c1-2-15(18)11-7-9-12(10-8-11)20-16(19)13-5-3-4-6-14(13)17/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5112 kcal/mol

Physical Properties
Molecular Weight: 288.73 g/mol	logS: -4.74727	SlogP: 4.1519	Reactive groups: 0

Topological Properties
Globularity: 0.0392008	Sterimol/B1: 3.37541	Sterimol/B2: 3.51271	Sterimol/B3: 3.55724
Sterimol/B4: 4.3479	Sterimol/L: 17.6016

Surface and Volume Properties
Accessible surface: 526.204	Positive charged surface: 274.415	Negative charged surface: 251.79	Volume: 264.5
Hydrophobic surface: 451.178	Hydrophilic surface: 75.026

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.