MMsINC Database Search


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MMsINC code: MMs01359434

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

O(C)c1ccc(cc1COC(=O)c1cc2c(cc1O)cccc2)C(=O)C

InChI:

InChI=1/C21H18O5/c1-13(22)14-7-8-20(25-2)17(9-14)12-26-21(24)18-10-15-5-3-4-6-16(15)11-19(18)23/h3-11,23H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.026 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.41309	SlogP: 4.38	Reactive groups: 0

Topological Properties
Globularity: 0.0069299	Sterimol/B1: 2.38367	Sterimol/B2: 2.4716	Sterimol/B3: 2.51613
Sterimol/B4: 9.40509	Sterimol/L: 16.3584

Surface and Volume Properties
Accessible surface: 608.997	Positive charged surface: 368.201	Negative charged surface: 230.724	Volume: 331.125
Hydrophobic surface: 487.922	Hydrophilic surface: 121.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.