MMsINC Database Search


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MMsINC code: MMs02938029

Type: Neutral
Formula: C₂₁H₁₃ClO₃

SMILES:

Clc1cc(ccc1)COC(=O)c1cc-2c(cc1)C(=O)c1c-2cccc1

InChI:

InChI=1/C21H13ClO3/c22-15-5-3-4-13(10-15)12-25-21(24)14-8-9-18-19(11-14)16-6-1-2-7-17(16)20(18)23/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6172 kcal/mol

Physical Properties
Molecular Weight: 348.785 g/mol	logS: -7.12249	SlogP: 5.1748	Reactive groups: 0

Topological Properties
Globularity: 0.0328788	Sterimol/B1: 2.53728	Sterimol/B2: 3.72496	Sterimol/B3: 4.63243
Sterimol/B4: 6.46853	Sterimol/L: 18.7991

Surface and Volume Properties
Accessible surface: 601.006	Positive charged surface: 273.195	Negative charged surface: 316.286	Volume: 319.25
Hydrophobic surface: 513.171	Hydrophilic surface: 87.835

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.