MMsINC Database Search


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MMsINC code: MMs02379342

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.767 kcal/mol

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

Topological Properties
Globularity: 0.0352625	Sterimol/B1: 2.00683	Sterimol/B2: 3.10645	Sterimol/B3: 4.77516
Sterimol/B4: 6.2003	Sterimol/L: 18.1374

Surface and Volume Properties
Accessible surface: 545.529	Positive charged surface: 356.324	Negative charged surface: 178.391	Volume: 303.75
Hydrophobic surface: 437.633	Hydrophilic surface: 107.896

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.