MMsINC Database Search


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MMsINC code: MMs00023921

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O(C)c1cc2cc([nH]c2cc1OC)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.301 kcal/mol

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

Topological Properties
Globularity: 0.00682085	Sterimol/B1: 1.969	Sterimol/B2: 2.37336	Sterimol/B3: 2.38026
Sterimol/B4: 7.57184	Sterimol/L: 15.0231

Surface and Volume Properties
Accessible surface: 500.219	Positive charged surface: 329.484	Negative charged surface: 164.196	Volume: 252.875
Hydrophobic surface: 459.073	Hydrophilic surface: 41.146

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.