MMsINC Database Search


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MMsINC code: MMs02215692

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O1CCOC1(C(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16O3/c17-15(13-7-3-1-4-8-13)16(18-11-12-19-16)14-9-5-2-6-10-14/h1-10,15,17H,11-12H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7407 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.41388	SlogP: 3.0268	Reactive groups: 0

Topological Properties
Globularity: 0.167348	Sterimol/B1: 3.08042	Sterimol/B2: 3.54202	Sterimol/B3: 3.84607
Sterimol/B4: 5.02906	Sterimol/L: 14.2641

Surface and Volume Properties
Accessible surface: 464.285	Positive charged surface: 289.978	Negative charged surface: 174.307	Volume: 252.375
Hydrophobic surface: 427.597	Hydrophilic surface: 36.688

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.