MMsINC Database Search


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MMsINC code: MMs02245863

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C)c1cc2[nH]c3cc(OC)c(OC)cc3c2cc1C

InChI:

InChI=1/C16H17NO3/c1-9-5-10-11-6-15(19-3)16(20-4)8-13(11)17-12(10)7-14(9)18-2/h5-8,17H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7575 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.83307	SlogP: 3.65532	Reactive groups: 0

Topological Properties
Globularity: 0.0131132	Sterimol/B1: 2.38619	Sterimol/B2: 2.51192	Sterimol/B3: 2.90985
Sterimol/B4: 6.63461	Sterimol/L: 15.3155

Surface and Volume Properties
Accessible surface: 518.316	Positive charged surface: 390.923	Negative charged surface: 115.399	Volume: 263.5
Hydrophobic surface: 473.998	Hydrophilic surface: 44.318

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