MMsINC Database Search


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MMsINC code: MMs02664094

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O(C(=O)c1ccc(OCC)cc1)c1cc2cc(O)ccc2cc1

InChI:

InChI=1/C19H16O4/c1-2-22-17-8-5-14(6-9-17)19(21)23-18-10-4-13-3-7-16(20)11-15(13)12-18/h3-12,20H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3142 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.39246	SlogP: 4.1633	Reactive groups: 0

Topological Properties
Globularity: 0.0327859	Sterimol/B1: 2.77609	Sterimol/B2: 3.53868	Sterimol/B3: 3.96372
Sterimol/B4: 4.96464	Sterimol/L: 19.1573

Surface and Volume Properties
Accessible surface: 581.243	Positive charged surface: 338.591	Negative charged surface: 231.641	Volume: 294.875
Hydrophobic surface: 469.054	Hydrophilic surface: 112.189

Pharmacophoric Properties
Hydrogen bond donors: 1	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.