MMsINC Database Search


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MMsINC code: MMs02879031

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C)c1ccccc1NC(OCCC)=O

InChI:

InChI=1/C11H15NO3/c1-3-8-15-11(13)12-9-6-4-5-7-10(9)14-2/h4-7H,3,8H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8425 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.24315	SlogP: 2.6537	Reactive groups: 0

Topological Properties
Globularity: 0.0238207	Sterimol/B1: 2.56073	Sterimol/B2: 3.06433	Sterimol/B3: 4.87299
Sterimol/B4: 5.06402	Sterimol/L: 14.3382

Surface and Volume Properties
Accessible surface: 451.708	Positive charged surface: 330.835	Negative charged surface: 120.872	Volume: 209.5
Hydrophobic surface: 365.128	Hydrophilic surface: 86.58

Pharmacophoric Properties
Hydrogen bond donors: 1	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.