MMsINC Database Search


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MMsINC code: MMs00661913

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1c2c(ccc(OCc3cc(ccc3)C)c2C)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C22H22O5/c1-13-6-5-7-16(10-13)12-26-19-9-8-17-14(2)18(11-20(23)25-4)22(24)27-21(17)15(19)3/h5-10H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.136 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -5.85375	SlogP: 4.40444	Reactive groups: 1

Topological Properties
Globularity: 0.0584852	Sterimol/B1: 2.38484	Sterimol/B2: 4.43704	Sterimol/B3: 4.54653
Sterimol/B4: 5.99712	Sterimol/L: 20.5692

Surface and Volume Properties
Accessible surface: 654.806	Positive charged surface: 424.315	Negative charged surface: 230.491	Volume: 354.5
Hydrophobic surface: 571.878	Hydrophilic surface: 82.928

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.