MMsINC Database Search


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MMsINC code: MMs03353284

Type: Neutral
Formula: C₂₁H₁₆O₇

SMILES:

O1c2c(cccc2)C(O)=C(C(COC)C=2C(Oc3c(cccc3)C=2O)=O)C1=O

InChI:

InChI=1/C21H16O7/c1-26-10-13(16-18(22)11-6-2-4-8-14(11)27-20(16)24)17-19(23)12-7-3-5-9-15(12)28-21(17)25/h2-9,13,22-23H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.908 kcal/mol

Physical Properties
Molecular Weight: 380.352 g/mol	logS: -5.21792	SlogP: 3.0256	Reactive groups: 0

Topological Properties
Globularity: 0.113977	Sterimol/B1: 2.21428	Sterimol/B2: 4.11352	Sterimol/B3: 4.19144
Sterimol/B4: 9.26986	Sterimol/L: 16.1703

Surface and Volume Properties
Accessible surface: 578.125	Positive charged surface: 355.5	Negative charged surface: 222.625	Volume: 331.375
Hydrophobic surface: 451.572	Hydrophilic surface: 126.553

Pharmacophoric Properties
Hydrogen bond donors: 2	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.