MMsINC Database Search


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MMsINC code: MMs02471792

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

O1c2c(c3OC(=O)C=C(c3c(OC)c2)c2ccccc2)C(=O)C(C)C1C

InChI:

InChI=1/C21H18O5/c1-11-12(2)25-16-10-15(24-3)18-14(13-7-5-4-6-8-13)9-17(22)26-21(18)19(16)20(11)23/h4-12H,1-3H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.621 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.5139	SlogP: 3.46289	Reactive groups: 0

Topological Properties
Globularity: 0.0445199	Sterimol/B1: 3.34411	Sterimol/B2: 3.50864	Sterimol/B3: 5.19023
Sterimol/B4: 5.96898	Sterimol/L: 16.022

Surface and Volume Properties
Accessible surface: 561.571	Positive charged surface: 366.912	Negative charged surface: 194.659	Volume: 321.875
Hydrophobic surface: 428.925	Hydrophilic surface: 132.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.