MMsINC Database Search


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MMsINC code: MMs02828199

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

O(CCC(O)C)c1c2c(cccc2)c(cc1)C(=O)C

InChI:

InChI=1/C16H18O3/c1-11(17)9-10-19-16-8-7-13(12(2)18)14-5-3-4-6-15(14)16/h3-8,11,17H,9-10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5962 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -3.95185	SlogP: 3.1921	Reactive groups: 0

Topological Properties
Globularity: 0.0195587	Sterimol/B1: 2.39267	Sterimol/B2: 3.07486	Sterimol/B3: 4.92301
Sterimol/B4: 5.82663	Sterimol/L: 15.1097

Surface and Volume Properties
Accessible surface: 507.74	Positive charged surface: 316.776	Negative charged surface: 180.41	Volume: 260.875
Hydrophobic surface: 409.055	Hydrophilic surface: 98.685

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.