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MMsINC code: MMs00490242

Type: Ionized
Formula: C₁₁H₁₆NO₃+

SMILES:

Oc1cc(ccc1)C([NH3+])CC(OCC)=O

InChI:

InChI=1/C11H15NO3/c1-2-15-11(14)7-10(12)8-4-3-5-9(13)6-8/h3-6,10,13H,2,7,12H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.48277 kcal/mol

Physical Properties
Molecular Weight: 210.253 g/mol	logS: -1.28076	SlogP: 0.7239	Reactive groups: 1

Topological Properties
Globularity: 0.0994077	Sterimol/B1: 2.48025	Sterimol/B2: 3.48393	Sterimol/B3: 3.78712
Sterimol/B4: 5.20589	Sterimol/L: 14.5977

Surface and Volume Properties
Accessible surface: 451.667	Positive charged surface: 316.754	Negative charged surface: 134.914	Volume: 209.25
Hydrophobic surface: 296.367	Hydrophilic surface: 155.3

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00490241
CHEMBLOCK-ZINC00053413