MMsINC Database Search


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MMsINC code: MMs03225628

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)c1ccc(cc1O)C

InChI:

InChI=1/C20H18O5/c1-11-4-6-16(17(21)8-11)20(23)24-10-14-9-18(22)25-19-13(3)12(2)5-7-15(14)19/h4-9,21H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.119 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.70302	SlogP: 3.47686	Reactive groups: 0

Topological Properties
Globularity: 0.00682341	Sterimol/B1: 2.50917	Sterimol/B2: 2.57994	Sterimol/B3: 4.41486
Sterimol/B4: 5.56928	Sterimol/L: 18.5613

Surface and Volume Properties
Accessible surface: 591.913	Positive charged surface: 340.026	Negative charged surface: 251.888	Volume: 319.75
Hydrophobic surface: 454.139	Hydrophilic surface: 137.774

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.