MMsINC Database Search


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MMsINC code: MMs01442421

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

O(C)c1cc(OC)ccc1C(=O)COC(=O)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.373 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.8445	SlogP: 3.8967	Reactive groups: 0

Topological Properties
Globularity: 0.00488091	Sterimol/B1: 2.40641	Sterimol/B2: 2.41998	Sterimol/B3: 2.58038
Sterimol/B4: 8.44275	Sterimol/L: 18.9374

Surface and Volume Properties
Accessible surface: 624.043	Positive charged surface: 404.894	Negative charged surface: 207.215	Volume: 333.625
Hydrophobic surface: 549.366	Hydrophilic surface: 74.677

Pharmacophoric Properties
Hydrogen bond donors: 0	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.