MMsINC Database Search


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MMsINC code: MMs03468387

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

Oc1c2c(cc(C(=O)CCC)c1C)-c1c(C(=O)C2=O)c(O)ccc1

InChI:

InChI=1/C19H16O5/c1-3-5-13(20)11-8-12-10-6-4-7-14(21)15(10)18(23)19(24)16(12)17(22)9(11)2/h4,6-8,21-22H,3,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.562 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -5.03575	SlogP: 3.43502	Reactive groups: 0

Topological Properties
Globularity: 0.023896	Sterimol/B1: 2.52312	Sterimol/B2: 2.59546	Sterimol/B3: 3.03956
Sterimol/B4: 8.25738	Sterimol/L: 15.0968

Surface and Volume Properties
Accessible surface: 541.316	Positive charged surface: 318.557	Negative charged surface: 212.122	Volume: 297.125
Hydrophobic surface: 345.376	Hydrophilic surface: 195.94

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.