MMsINC Database Search


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MMsINC code: MMs02820025

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O(C)c1ccc(OC)cc1-n1cccc1

InChI:

InChI=1/C12H13NO2/c1-14-10-5-6-12(15-2)11(9-10)13-7-3-4-8-13/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0425 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -1.64673	SlogP: 2.4945	Reactive groups: 0

Topological Properties
Globularity: 0.0560555	Sterimol/B1: 2.72214	Sterimol/B2: 2.8964	Sterimol/B3: 3.11063
Sterimol/B4: 6.71289	Sterimol/L: 12.7751

Surface and Volume Properties
Accessible surface: 427.662	Positive charged surface: 295.209	Negative charged surface: 132.453	Volume: 205.125
Hydrophobic surface: 383.593	Hydrophilic surface: 44.069

Pharmacophoric Properties
Hydrogen bond donors: 0	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.