MMsINC Database Search


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MMsINC code: MMs00000307

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O(C)c1cc(ccc1OC)-c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C16H15NO2/c1-18-15-8-7-12(10-16(15)19-2)14-9-11-5-3-4-6-13(11)17-14/h3-10,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3147 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -4.17072	SlogP: 3.8521	Reactive groups: 0

Topological Properties
Globularity: 0.00686251	Sterimol/B1: 2.37307	Sterimol/B2: 2.38128	Sterimol/B3: 2.56241
Sterimol/B4: 7.21537	Sterimol/L: 15.8237

Surface and Volume Properties
Accessible surface: 501.711	Positive charged surface: 329.382	Negative charged surface: 166.39	Volume: 254
Hydrophobic surface: 460.712	Hydrophilic surface: 40.999

Pharmacophoric Properties
Hydrogen bond donors: 1	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.