MMsINC Database Search


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MMsINC code: MMs03081776

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

O1C=2C(C=CC(=O)C=2O)=C(O)c2c1c(CC=C(C)C)c(O)c(C(C=C)(C)C)c2O

InChI:

InChI=1/C23H24O6/c1-6-23(4,5)16-18(26)13(8-7-11(2)3)21-15(20(16)28)17(25)12-9-10-14(24)19(27)22(12)29-21/h6-7,9-10,25-28H,1,8H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.672 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -6.58248	SlogP: 4.64007	Reactive groups: 1

Topological Properties
Globularity: 0.0972514	Sterimol/B1: 2.68256	Sterimol/B2: 3.43858	Sterimol/B3: 4.69933
Sterimol/B4: 9.24562	Sterimol/L: 15.0629

Surface and Volume Properties
Accessible surface: 612.679	Positive charged surface: 401.479	Negative charged surface: 206.27	Volume: 374.375
Hydrophobic surface: 398.112	Hydrophilic surface: 214.567

Pharmacophoric Properties
Hydrogen bond donors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.