MMsINC Database Search


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MMsINC code: MMs03376090

Type: Neutral
Formula: C₂₁H₂₂O₇

SMILES:

O1C(C)(C)C1COc1c2c(OC(=O)C=C2)c(OCC2OC2(C)C)c2occc12

InChI:

InChI=1/C21H22O7/c1-20(2)13(27-20)9-24-16-11-5-6-15(22)26-18(11)19(17-12(16)7-8-23-17)25-10-14-21(3,4)28-14/h5-8,13-14H,9-10H2,1-4H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.681 kcal/mol

Physical Properties
Molecular Weight: 386.4 g/mol	logS: -6.20889	SlogP: 3.4774	Reactive groups: 1

Topological Properties
Globularity: 0.0428467	Sterimol/B1: 2.8209	Sterimol/B2: 4.11482	Sterimol/B3: 5.48326
Sterimol/B4: 6.74199	Sterimol/L: 19.5246

Surface and Volume Properties
Accessible surface: 670.594	Positive charged surface: 380.568	Negative charged surface: 285.544	Volume: 360.75
Hydrophobic surface: 542.202	Hydrophilic surface: 128.392

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.