MMsINC Database Search


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MMsINC code: MMs02543375

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(Cc1ccccc1)c1cc(C)c(cc1)CC(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0016 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.12028	SlogP: 3.55589	Reactive groups: 1

Topological Properties
Globularity: 0.068039	Sterimol/B1: 2.37465	Sterimol/B2: 2.51121	Sterimol/B3: 4.71754
Sterimol/B4: 6.17008	Sterimol/L: 18.1547

Surface and Volume Properties
Accessible surface: 543.481	Positive charged surface: 352.518	Negative charged surface: 190.963	Volume: 276.375
Hydrophobic surface: 500.022	Hydrophilic surface: 43.459

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

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.