MMsINC Database Search


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MMsINC code: MMs00587413

Type: Neutral
Formula: C₂₁H₁₄O₄

SMILES:

O1c2cc(OCC(=O)c3ccccc3)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C21H14O4/c22-19(14-6-2-1-3-7-14)13-24-15-10-11-17-16-8-4-5-9-18(16)21(23)25-20(17)12-15/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.769 kcal/mol

Physical Properties
Molecular Weight: 330.339 g/mol	logS: -6.84119	SlogP: 4.1479	Reactive groups: 0

Topological Properties
Globularity: 0.00370871	Sterimol/B1: 2.46974	Sterimol/B2: 2.51923	Sterimol/B3: 3.40686
Sterimol/B4: 5.74284	Sterimol/L: 18.9541

Surface and Volume Properties
Accessible surface: 574.887	Positive charged surface: 282.378	Negative charged surface: 282.227	Volume: 308.75
Hydrophobic surface: 472.211	Hydrophilic surface: 102.676

Pharmacophoric Properties
Hydrogen bond donors: 0	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.