MMsINC Database Search


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MMsINC code: MMs02245119

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C(C(OC)c1ccccc1)c1ccccc1)C(=O)C

InChI:

InChI=1/C17H18O3/c1-13(18)20-17(15-11-7-4-8-12-15)16(19-2)14-9-5-3-6-10-14/h3-12,16-17H,1-2H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.645 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.68451	SlogP: 3.8695	Reactive groups: 0

Topological Properties
Globularity: 0.216094	Sterimol/B1: 2.21146	Sterimol/B2: 3.71601	Sterimol/B3: 4.26314
Sterimol/B4: 8.55517	Sterimol/L: 14.2553

Surface and Volume Properties
Accessible surface: 518.181	Positive charged surface: 332.065	Negative charged surface: 186.117	Volume: 278.75
Hydrophobic surface: 486.769	Hydrophilic surface: 31.412

Pharmacophoric Properties
Hydrogen bond donors: 0	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.