MMsINC Database Search


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MMsINC code: MMs02375021

Type: Neutral
Formula: C₂₅H₂₄O₆

SMILES:

O1c2c(C=CC1(C)C)c(O)c1c(OC=C(C1=O)c1cc(O)c(O)cc1)c2CC=C(C)C

InChI:

InChI=1/C25H24O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)21(28)20-22(29)17(12-30-24(16)20)14-6-8-18(26)19(27)11-14/h5-6,8-12,26-28H,7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.412 kcal/mol

Physical Properties
Molecular Weight: 420.461 g/mol	logS: -6.32541	SlogP: 5.11247	Reactive groups: 1

Topological Properties
Globularity: 0.0876807	Sterimol/B1: 2.26966	Sterimol/B2: 2.50416	Sterimol/B3: 5.52533
Sterimol/B4: 10.0327	Sterimol/L: 18.1525

Surface and Volume Properties
Accessible surface: 691.606	Positive charged surface: 452.553	Negative charged surface: 239.053	Volume: 394.875
Hydrophobic surface: 477.685	Hydrophilic surface: 213.921

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.