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MMsINC code: MMs00837829

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(C)c1cc2c([nH]cc2CCC(O)=O)cc1

InChI:

InChI=1/C12H13NO3/c1-16-9-3-4-11-10(6-9)8(7-13-11)2-5-12(14)15/h3-4,6-7,13H,2,5H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.033 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -1.63795	SlogP: 2.19367	Reactive groups: 0

Topological Properties
Globularity: 0.0470715	Sterimol/B1: 2.49968	Sterimol/B2: 2.88395	Sterimol/B3: 2.93114
Sterimol/B4: 6.95816	Sterimol/L: 13.054

Surface and Volume Properties
Accessible surface: 442.647	Positive charged surface: 294.273	Negative charged surface: 143.274	Volume: 208.5
Hydrophobic surface: 284.155	Hydrophilic surface: 158.492

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00837830
CHEMDIV-ZINC00195148