MMsINC Database Search


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MMsINC code: MMs03515042

Type: Neutral
Formula: C₂₂H₂₄O₅

SMILES:

O(C)c1cc(O)cc(OC)c1C1C2(C(CC=C1C=C)C(=O)C(=CC2=O)C)C

InChI:

InChI=1/C22H24O5/c1-6-13-7-8-15-21(25)12(2)9-18(24)22(15,3)20(13)19-16(26-4)10-14(23)11-17(19)27-5/h6-7,9-11,15,20,23H,1,8H2,2-5H3/t15-,20-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.535 kcal/mol

Physical Properties
Molecular Weight: 368.429 g/mol	logS: -3.75162	SlogP: 3.7297	Reactive groups: 1

Topological Properties
Globularity: 0.325849	Sterimol/B1: 3.15626	Sterimol/B2: 4.82499	Sterimol/B3: 6.32707
Sterimol/B4: 6.53741	Sterimol/L: 13.7649

Surface and Volume Properties
Accessible surface: 567.937	Positive charged surface: 370.943	Negative charged surface: 196.994	Volume: 351.875
Hydrophobic surface: 411.23	Hydrophilic surface: 156.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.