MMsINC Database Search


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MMsINC code: MMs03034105

Type: Neutral
Formula: C₂₁H₂₀O₇

SMILES:

O1c2c(C(=O)C(OC)=C1c1cc(O)c(O)cc1CC=C(C)C)c(O)c(O)cc2

InChI:

InChI=1/C21H20O7/c1-10(2)4-5-11-8-14(23)15(24)9-12(11)20-21(27-3)19(26)17-16(28-20)7-6-13(22)18(17)25/h4,6-9,22-25H,5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.642 kcal/mol

Physical Properties
Molecular Weight: 384.384 g/mol	logS: -5.31951	SlogP: 3.60797	Reactive groups: 1

Topological Properties
Globularity: 0.253585	Sterimol/B1: 2.69093	Sterimol/B2: 2.81164	Sterimol/B3: 6.4661
Sterimol/B4: 9.12527	Sterimol/L: 15.3122

Surface and Volume Properties
Accessible surface: 613.11	Positive charged surface: 403.895	Negative charged surface: 209.215	Volume: 348.875
Hydrophobic surface: 386.006	Hydrophilic surface: 227.104

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.