MMsINC Database Search


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MMsINC code: MMs00664250

Type: Neutral
Formula: C₂₁H₂₆O₇

SMILES:

O1c2c(ccc(OC(C(OCC)=O)C)c2C)C(C)=C(CCC(OCC)=O)C1=O

InChI:

InChI=1/C21H26O7/c1-6-25-18(22)11-9-16-12(3)15-8-10-17(13(4)19(15)28-21(16)24)27-14(5)20(23)26-7-2/h8,10,14H,6-7,9,11H2,1-5H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5086 kcal/mol

Physical Properties
Molecular Weight: 390.432 g/mol	logS: -4.88365	SlogP: 3.36122	Reactive groups: 1

Topological Properties
Globularity: 0.0525188	Sterimol/B1: 2.25477	Sterimol/B2: 2.89263	Sterimol/B3: 6.13613
Sterimol/B4: 6.28721	Sterimol/L: 23.046

Surface and Volume Properties
Accessible surface: 705.077	Positive charged surface: 471.069	Negative charged surface: 234.008	Volume: 372.75
Hydrophobic surface: 515.319	Hydrophilic surface: 189.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.