MMsINC Database Search


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MMsINC code: MMs01482593

Type: Neutral
Formula: C₂₁H₁₄O₅

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1cc(O)ccc1

InChI:

InChI=1/C21H14O5/c22-16-6-3-5-14(10-16)21(24)25-12-15-11-19(23)26-18-9-8-13-4-1-2-7-17(13)20(15)18/h1-11,22H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.636 kcal/mol

Physical Properties
Molecular Weight: 346.338 g/mol	logS: -6.47259	SlogP: 3.7048	Reactive groups: 0

Topological Properties
Globularity: 0.0182674	Sterimol/B1: 2.41705	Sterimol/B2: 2.75829	Sterimol/B3: 2.88068
Sterimol/B4: 8.90228	Sterimol/L: 16.4648

Surface and Volume Properties
Accessible surface: 569.818	Positive charged surface: 288.24	Negative charged surface: 271.937	Volume: 313.625
Hydrophobic surface: 413.496	Hydrophilic surface: 156.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.