MMsINC Database Search


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MMsINC code: MMs01378616

Type: Neutral
Formula: C₂₂H₂₄O₅

SMILES:

O(C)c1ccc(OC)cc1\C=C\C(OCC(=O)c1c(cc(cc1C)C)C)=O

InChI:

InChI=1/C22H24O5/c1-14-10-15(2)22(16(3)11-14)19(23)13-27-21(24)9-6-17-12-18(25-4)7-8-20(17)26-5/h6-12H,13H2,1-5H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.773 kcal/mol

Physical Properties
Molecular Weight: 368.429 g/mol	logS: -5.8942	SlogP: 4.06836	Reactive groups: 0

Topological Properties
Globularity: 0.0508355	Sterimol/B1: 4.16797	Sterimol/B2: 5.09317	Sterimol/B3: 5.53989
Sterimol/B4: 6.16535	Sterimol/L: 19.9202

Surface and Volume Properties
Accessible surface: 686.193	Positive charged surface: 445.578	Negative charged surface: 240.614	Volume: 369.875
Hydrophobic surface: 604.109	Hydrophilic surface: 82.084

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.