MMsINC Database Search


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MMsINC code: MMs02859147

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O(C)c1ccc(cc1)-c1cc(O)c(N)cc1

InChI:

InChI=1/C13H13NO2/c1-16-11-5-2-9(3-6-11)10-4-7-12(14)13(15)8-10/h2-8,15H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1119 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -3.22057	SlogP: 2.65	Reactive groups: 0

Topological Properties
Globularity: 0.00608889	Sterimol/B1: 2.34958	Sterimol/B2: 2.39906	Sterimol/B3: 3.48588
Sterimol/B4: 4.74096	Sterimol/L: 14.9946

Surface and Volume Properties
Accessible surface: 435.5	Positive charged surface: 270.151	Negative charged surface: 154.278	Volume: 213.75
Hydrophobic surface: 322.527	Hydrophilic surface: 112.973

Pharmacophoric Properties
Hydrogen bond donors: 2	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.