MMsINC Database Search


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MMsINC code: MMs01234367

Type: Neutral
Formula: C₂₁H₂₀O₇

SMILES:

o1c(ccc1C(OCC)=O)C1=COc2c(cc(CCC)c(OC(=O)C)c2)C1=O

InChI:

InChI=1/C21H20O7/c1-4-6-13-9-14-19(10-18(13)27-12(3)22)26-11-15(20(14)23)16-7-8-17(28-16)21(24)25-5-2/h7-11H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9079 kcal/mol

Physical Properties
Molecular Weight: 384.384 g/mol	logS: -6.41714	SlogP: 3.95027	Reactive groups: 1

Topological Properties
Globularity: 0.0760777	Sterimol/B1: 2.41831	Sterimol/B2: 2.46849	Sterimol/B3: 6.45742
Sterimol/B4: 7.80904	Sterimol/L: 18.2427

Surface and Volume Properties
Accessible surface: 676.55	Positive charged surface: 407.424	Negative charged surface: 269.126	Volume: 354
Hydrophobic surface: 508.198	Hydrophilic surface: 168.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.