MMsINC Database Search


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MMsINC code: MMs01444604

Type: Neutral
Formula: C₂₁H₂₄O₇

SMILES:

O(CC)c1cc(ccc1OCC)C(OCC(=O)c1ccc(OC)cc1OC)=O

InChI:

InChI=1/C21H24O7/c1-5-26-18-10-7-14(11-20(18)27-6-2)21(23)28-13-17(22)16-9-8-15(24-3)12-19(16)25-4/h7-12H,5-6,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.576 kcal/mol

Physical Properties
Molecular Weight: 388.416 g/mol	logS: -4.7218	SlogP: 3.5409	Reactive groups: 0

Topological Properties
Globularity: 0.00692201	Sterimol/B1: 2.37796	Sterimol/B2: 2.37909	Sterimol/B3: 3.08343
Sterimol/B4: 9.2373	Sterimol/L: 20.6072

Surface and Volume Properties
Accessible surface: 719.407	Positive charged surface: 525.921	Negative charged surface: 193.486	Volume: 372
Hydrophobic surface: 579.168	Hydrophilic surface: 140.239

Pharmacophoric Properties
Hydrogen bond donors: 0	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.