MMsINC Database Search


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MMsINC code: MMs02182906

Type: Neutral
Formula: C₂₁H₁₈O₇

SMILES:

O1C(=CC(O)=CC1=O)Cc1cccc(O)c1C(=O)c1c(cc(O)cc1O)CC

InChI:

InChI=1/C21H18O7/c1-2-11-6-13(22)9-17(25)19(11)21(27)20-12(4-3-5-16(20)24)7-15-8-14(23)10-18(26)28-15/h3-6,8-10,22-25H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.953 kcal/mol

Physical Properties
Molecular Weight: 382.368 g/mol	logS: -5.0245	SlogP: 3.02184	Reactive groups: 0

Topological Properties
Globularity: 0.183602	Sterimol/B1: 2.29087	Sterimol/B2: 4.02229	Sterimol/B3: 4.16457
Sterimol/B4: 9.29941	Sterimol/L: 15.151

Surface and Volume Properties
Accessible surface: 569.074	Positive charged surface: 339.198	Negative charged surface: 229.875	Volume: 337.875
Hydrophobic surface: 349.245	Hydrophilic surface: 219.829

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.