MMsINC Database Search


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MMsINC code: MMs00157735

Type: Neutral
Formula: C₂₁H₂₄O₇

SMILES:

O1c2c(c3OC(=O)C=Cc3cc2)C(OC(=O)C)C(OC(=O)CC(C)C)C1(C)C

InChI:

InChI=1/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2748 kcal/mol

Physical Properties
Molecular Weight: 388.416 g/mol	logS: -5.66147	SlogP: 3.4474	Reactive groups: 1

Topological Properties
Globularity: 0.367458	Sterimol/B1: 4.48864	Sterimol/B2: 4.67455	Sterimol/B3: 6.59237
Sterimol/B4: 7.00095	Sterimol/L: 14.0164

Surface and Volume Properties
Accessible surface: 639.183	Positive charged surface: 394.483	Negative charged surface: 244.7	Volume: 358.875
Hydrophobic surface: 473.499	Hydrophilic surface: 165.684

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.