MMsINC Database Search


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MMsINC code: MMs02215004

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O(C)c1ccc(cc1)C(O)c1ncccc1

InChI:

InChI=1/C13H13NO2/c1-16-11-7-5-10(6-8-11)13(15)12-4-2-3-9-14-12/h2-9,13,15H,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0158 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -1.86896	SlogP: 2.2674	Reactive groups: 0

Topological Properties
Globularity: 0.169279	Sterimol/B1: 2.3838	Sterimol/B2: 3.5938	Sterimol/B3: 4.32875
Sterimol/B4: 5.15225	Sterimol/L: 13.3131

Surface and Volume Properties
Accessible surface: 437.405	Positive charged surface: 293.664	Negative charged surface: 143.74	Volume: 215.75
Hydrophobic surface: 387.669	Hydrophilic surface: 49.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.