MMsINC Database Search


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MMsINC code: MMs01364559

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

o1c(ccc1COC(=O)C(c1ccccc1)c1ccccc1)C(OC)=O

InChI:

InChI=1/C21H18O5/c1-24-20(22)18-13-12-17(26-18)14-25-21(23)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,19H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8739 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.52466	SlogP: 4.2079	Reactive groups: 0

Topological Properties
Globularity: 0.0981388	Sterimol/B1: 3.30453	Sterimol/B2: 4.88	Sterimol/B3: 5.17949
Sterimol/B4: 6.35871	Sterimol/L: 17.8151

Surface and Volume Properties
Accessible surface: 643.18	Positive charged surface: 384.271	Negative charged surface: 258.908	Volume: 334.5
Hydrophobic surface: 553.886	Hydrophilic surface: 89.294

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.