MMsINC Database Search


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MMsINC code: MMs02507424

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O1c2c(c(O)c(CC=C(C)C)c(O)c2CC=C(C)C)C(=O)c2c1c(O)ccc2

InChI:

InChI=1/C23H24O5/c1-12(2)8-10-14-19(25)16(11-9-13(3)4)23-18(20(14)26)21(27)15-6-5-7-17(24)22(15)28-23/h5-9,24-26H,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.066 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -6.55871	SlogP: 5.15744	Reactive groups: 0

Topological Properties
Globularity: 0.113985	Sterimol/B1: 2.9359	Sterimol/B2: 4.9175	Sterimol/B3: 7.02584
Sterimol/B4: 7.47531	Sterimol/L: 14.4309

Surface and Volume Properties
Accessible surface: 645.218	Positive charged surface: 424.19	Negative charged surface: 221.029	Volume: 370.5
Hydrophobic surface: 508.637	Hydrophilic surface: 136.581

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

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Ions/Tautomers related molecules: no related molecules available.