MMsINC Database Search


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MMsINC code: MMs02233767

Type: Neutral
Formula: C₂₁H₁₆O₇

SMILES:

O1Cc2c(c(c3c(cc4OCOc4c3)c2O)-c2cc(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C21H16O7/c1-24-14-4-3-10(5-15(14)25-2)18-11-6-16-17(28-9-27-16)7-12(11)20(22)13-8-26-21(23)19(13)18/h3-7,22H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.851 kcal/mol

Physical Properties
Molecular Weight: 380.352 g/mol	logS: -5.88718	SlogP: 3.8951	Reactive groups: 0

Topological Properties
Globularity: 0.161623	Sterimol/B1: 2.45388	Sterimol/B2: 4.71093	Sterimol/B3: 6.16725
Sterimol/B4: 7.99673	Sterimol/L: 14.2558

Surface and Volume Properties
Accessible surface: 591.994	Positive charged surface: 430.262	Negative charged surface: 150.434	Volume: 331.625
Hydrophobic surface: 411.818	Hydrophilic surface: 180.176

Pharmacophoric Properties
Hydrogen bond donors: 1	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.