MMsINC Database Search


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MMsINC code: MMs01481091

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O(CC)c1ccc(cc1)C(=O)C(OC(=O)c1ccc(O)cc1)C

InChI:

InChI=1/C18H18O5/c1-3-22-16-10-6-13(7-11-16)17(20)12(2)23-18(21)14-4-8-15(19)9-5-14/h4-12,19H,3H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0871 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -4.20871	SlogP: 3.2191	Reactive groups: 0

Topological Properties
Globularity: 0.0374909	Sterimol/B1: 2.50453	Sterimol/B2: 3.19902	Sterimol/B3: 4.90959
Sterimol/B4: 5.40481	Sterimol/L: 19.828

Surface and Volume Properties
Accessible surface: 592.485	Positive charged surface: 350.319	Negative charged surface: 242.166	Volume: 299
Hydrophobic surface: 427.417	Hydrophilic surface: 165.068

Pharmacophoric Properties
Hydrogen bond donors: 1	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.