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MMsINC code: MMs02552445

Type: Ionized
Formula: C₁₁H₁₆NO₃+

SMILES:

O(C)c1cc(ccc1)C([NH3+])CC(OC)=O

InChI:

InChI=1/C11H15NO3/c1-14-9-5-3-4-8(6-9)10(12)7-11(13)15-2/h3-6,10H,7,12H2,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9839 kcal/mol

Physical Properties
Molecular Weight: 210.253 g/mol	logS: -1.36588	SlogP: 0.6368	Reactive groups: 1

Topological Properties
Globularity: 0.0878864	Sterimol/B1: 2.40395	Sterimol/B2: 3.05752	Sterimol/B3: 3.89234
Sterimol/B4: 5.51604	Sterimol/L: 14.4397

Surface and Volume Properties
Accessible surface: 448.821	Positive charged surface: 350.604	Negative charged surface: 98.2173	Volume: 212.5
Hydrophobic surface: 351.45	Hydrophilic surface: 97.371

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02552444
OAKWOOD-ZINC04298877