MMsINC Database Search


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MMsINC code: MMs03421937

Type: Neutral
Formula: C₁₅H₁₈O₅

SMILES:

O1C2C(OC(=O)CC2OCC)C(O)C1c1ccccc1

InChI:

InChI=1/C15H18O5/c1-2-18-10-8-11(16)19-15-12(17)13(20-14(10)15)9-6-4-3-5-7-9/h3-7,10,12-15,17H,2,8H2,1H3/t10-,12-,13-,14+,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4347 kcal/mol

Physical Properties
Molecular Weight: 278.304 g/mol	logS: -2.35616	SlogP: 1.3035	Reactive groups: 0

Topological Properties
Globularity: 0.0769348	Sterimol/B1: 3.21966	Sterimol/B2: 4.19881	Sterimol/B3: 4.36092
Sterimol/B4: 4.74782	Sterimol/L: 15.4946

Surface and Volume Properties
Accessible surface: 495.99	Positive charged surface: 317.574	Negative charged surface: 178.416	Volume: 260.125
Hydrophobic surface: 358.953	Hydrophilic surface: 137.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.