MMsINC Database Search


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MMsINC code: MMs03242576

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

Oc1c2c(cccc2)c(O)c(C(OCC)=O)c1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.394 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.67418	SlogP: 4.0947	Reactive groups: 0

Topological Properties
Globularity: 0.114247	Sterimol/B1: 2.13619	Sterimol/B2: 2.19984	Sterimol/B3: 5.12487
Sterimol/B4: 8.1002	Sterimol/L: 13.6629

Surface and Volume Properties
Accessible surface: 541.002	Positive charged surface: 322.568	Negative charged surface: 206.784	Volume: 294.125
Hydrophobic surface: 424.209	Hydrophilic surface: 116.793

Pharmacophoric Properties
Hydrogen bond donors: 2	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.