MMsINC Database Search


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MMsINC code: MMs02553378

Type: Neutral
Formula: C₁₇H₁₆O₆

SMILES:

Oc1cc2c(c(C)c1C(OC)=O)c(O)c1c(CC(O)CC1=O)c2

InChI:

InChI=1/C17H16O6/c1-7-13-9(5-11(19)14(7)17(22)23-2)3-8-4-10(18)6-12(20)15(8)16(13)21/h3,5,10,18-19,21H,4,6H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.362 kcal/mol

Physical Properties
Molecular Weight: 316.309 g/mol	logS: -3.56267	SlogP: 1.83579	Reactive groups: 0

Topological Properties
Globularity: 0.0290212	Sterimol/B1: 2.5789	Sterimol/B2: 2.8651	Sterimol/B3: 3.4344
Sterimol/B4: 6.7339	Sterimol/L: 16.1962

Surface and Volume Properties
Accessible surface: 519.661	Positive charged surface: 337.113	Negative charged surface: 171.986	Volume: 278.5
Hydrophobic surface: 332.09	Hydrophilic surface: 187.571

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.