MMsINC Database Search


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MMsINC code: MMs00488165

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

O1c2c(cc(OC(C(OCC)=O)C)cc2)C(=CC1=O)C

InChI:

InChI=1/C15H16O5/c1-4-18-15(17)10(3)19-11-5-6-13-12(8-11)9(2)7-14(16)20-13/h5-8,10H,4H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2591 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -4.21437	SlogP: 2.3393	Reactive groups: 0

Topological Properties
Globularity: 0.05245	Sterimol/B1: 2.35299	Sterimol/B2: 3.77082	Sterimol/B3: 4.59209
Sterimol/B4: 6.1236	Sterimol/L: 16.7661

Surface and Volume Properties
Accessible surface: 519.685	Positive charged surface: 316.802	Negative charged surface: 202.883	Volume: 259.875
Hydrophobic surface: 369.754	Hydrophilic surface: 149.931

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.