MMsINC Database Search


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MMsINC code: MMs01791845

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C)c1cc2c(NC(CC2O)C)cc1

InChI:

InChI=1/C11H15NO2/c1-7-5-11(13)9-6-8(14-2)3-4-10(9)12-7/h3-4,6-7,11-13H,5H2,1-2H3/t7-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0727 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.68056	SlogP: 2.0282	Reactive groups: 0

Topological Properties
Globularity: 0.0909102	Sterimol/B1: 1.969	Sterimol/B2: 3.45179	Sterimol/B3: 4.60201
Sterimol/B4: 5.1377	Sterimol/L: 12.272

Surface and Volume Properties
Accessible surface: 391.611	Positive charged surface: 288.434	Negative charged surface: 103.177	Volume: 194.25
Hydrophobic surface: 299.329	Hydrophilic surface: 92.282

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.