MMsINC Database Search


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MMsINC code: MMs00586714

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1c2c(ccc(OC(C(=O)c3ccccc3)C)c2)C(=CC1=O)C

InChI:

InChI=1/C19H16O4/c1-12-10-18(20)23-17-11-15(8-9-16(12)17)22-13(2)19(21)14-6-4-3-5-7-14/h3-11,13H,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.246 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.57824	SlogP: 3.6591	Reactive groups: 0

Topological Properties
Globularity: 0.0482874	Sterimol/B1: 2.42534	Sterimol/B2: 4.02699	Sterimol/B3: 4.76296
Sterimol/B4: 6.01599	Sterimol/L: 16.9246

Surface and Volume Properties
Accessible surface: 547.904	Positive charged surface: 288.734	Negative charged surface: 259.17	Volume: 294.875
Hydrophobic surface: 426.271	Hydrophilic surface: 121.633

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.