MMsINC Database Search


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MMsINC code: MMs02044206

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1c2c(ccc(OC(=O)CC)c2)C(C)=C(c2ccccc2)C1=O

InChI:

InChI=1/C19H16O4/c1-3-17(20)22-14-9-10-15-12(2)18(13-7-5-4-6-8-13)19(21)23-16(15)11-14/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.256 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.43418	SlogP: 3.8517	Reactive groups: 0

Topological Properties
Globularity: 0.0515734	Sterimol/B1: 2.40358	Sterimol/B2: 4.10941	Sterimol/B3: 4.39888
Sterimol/B4: 4.412	Sterimol/L: 18.4036

Surface and Volume Properties
Accessible surface: 558.13	Positive charged surface: 316.107	Negative charged surface: 242.023	Volume: 293.125
Hydrophobic surface: 446.776	Hydrophilic surface: 111.354

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.