MMsINC Database Search


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MMsINC code: MMs00211698

Type: Neutral
Formula: C₂₄H₂₂O₅

SMILES:

o1cccc1COC(=O)C1C(C(C(OC)=O)C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H22O5/c1-27-23(25)21-19(16-9-4-2-5-10-16)22(20(21)17-11-6-3-7-12-17)24(26)29-15-18-13-8-14-28-18/h2-14,19-22H,15H2,1H3/t19-,20+,21-,22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8594 kcal/mol

Physical Properties
Molecular Weight: 390.435 g/mol	logS: -4.99601	SlogP: 4.5758	Reactive groups: 0

Topological Properties
Globularity: 0.254022	Sterimol/B1: 2.41945	Sterimol/B2: 2.63439	Sterimol/B3: 7.66109
Sterimol/B4: 9.44873	Sterimol/L: 15.1321

Surface and Volume Properties
Accessible surface: 694.287	Positive charged surface: 376.618	Negative charged surface: 296.559	Volume: 379
Hydrophobic surface: 613.966	Hydrophilic surface: 80.321

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