MMsINC Database Search


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MMsINC code: MMs01993153

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

OCC(NC(=O)c1ccccc1)CCO

InChI:

InChI=1/C11H15NO3/c13-7-6-10(8-14)12-11(15)9-4-2-1-3-5-9/h1-5,10,13-14H,6-8H2,(H,12,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5075 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.3277	SlogP: 0.1597	Reactive groups: 0

Topological Properties
Globularity: 0.133209	Sterimol/B1: 3.07992	Sterimol/B2: 3.78961	Sterimol/B3: 4.252
Sterimol/B4: 4.79666	Sterimol/L: 12.3288

Surface and Volume Properties
Accessible surface: 438.013	Positive charged surface: 288.425	Negative charged surface: 149.588	Volume: 206.5
Hydrophobic surface: 308.867	Hydrophilic surface: 129.146

Pharmacophoric Properties
Hydrogen bond donors: 3	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.