MMsINC Database Search


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MMsINC code: MMs01458780

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)c1cc(oc1C)C

InChI:

InChI=1/C19H18O5/c1-10-5-6-15-14(8-17(20)24-18(15)12(10)3)9-22-19(21)16-7-11(2)23-13(16)4/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2389 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -5.81648	SlogP: 3.67268	Reactive groups: 0

Topological Properties
Globularity: 0.00892482	Sterimol/B1: 2.51007	Sterimol/B2: 2.51208	Sterimol/B3: 3.52922
Sterimol/B4: 6.55089	Sterimol/L: 17.4198

Surface and Volume Properties
Accessible surface: 589.729	Positive charged surface: 327.155	Negative charged surface: 262.573	Volume: 312.75
Hydrophobic surface: 485.997	Hydrophilic surface: 103.732

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.