MMsINC Database Search


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MMsINC code: MMs02659769

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C(=O)C(C(O)c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C17H18O3/c1-2-20-17(19)15(13-9-5-3-6-10-13)16(18)14-11-7-4-8-12-14/h3-12,15-16,18H,2H2,1H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.912 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.59521	SlogP: 3.1624	Reactive groups: 0

Topological Properties
Globularity: 0.125471	Sterimol/B1: 2.47977	Sterimol/B2: 2.82398	Sterimol/B3: 4.20635
Sterimol/B4: 7.02842	Sterimol/L: 14.0486

Surface and Volume Properties
Accessible surface: 491.012	Positive charged surface: 296.268	Negative charged surface: 194.744	Volume: 274.75
Hydrophobic surface: 413.273	Hydrophilic surface: 77.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.