MMsINC Database Search


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MMsINC code: MMs02316342

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

O(C)c1cc2c3c(ccc2cc1)C(=O)C(CC3)(C(=O)C(OC)=O)C

InChI:

InChI=1/C19H18O5/c1-19(17(21)18(22)24-3)9-8-13-14(16(19)20)7-5-11-4-6-12(23-2)10-15(11)13/h4-7,10H,8-9H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.868 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -5.01491	SlogP: 2.72567	Reactive groups: 0

Topological Properties
Globularity: 0.160825	Sterimol/B1: 2.72243	Sterimol/B2: 3.05879	Sterimol/B3: 5.72778
Sterimol/B4: 6.27113	Sterimol/L: 15.6097

Surface and Volume Properties
Accessible surface: 544.508	Positive charged surface: 360.041	Negative charged surface: 174.029	Volume: 303.75
Hydrophobic surface: 444.168	Hydrophilic surface: 100.34

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.