MMsINC Database Search


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MMsINC code: MMs01874385

Type: Neutral
Formula: C₁₅H₁₈O₅

SMILES:

o1cccc1C1C(C(=O)C)C(O)(CC(=O)C1C(=O)C)C

InChI:

InChI=1/C15H18O5/c1-8(16)12-10(18)7-15(3,19)14(9(2)17)13(12)11-5-4-6-20-11/h4-6,12-14,19H,7H2,1-3H3/t12-,13-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.563 kcal/mol

Physical Properties
Molecular Weight: 278.304 g/mol	logS: -1.7232	SlogP: 1.4974	Reactive groups: 0

Topological Properties
Globularity: 0.300432	Sterimol/B1: 3.07662	Sterimol/B2: 3.18358	Sterimol/B3: 4.62732
Sterimol/B4: 6.7799	Sterimol/L: 12.0791

Surface and Volume Properties
Accessible surface: 444.013	Positive charged surface: 275.97	Negative charged surface: 168.042	Volume: 251.125
Hydrophobic surface: 338.17	Hydrophilic surface: 105.843

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

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.