MMsINC Database Search


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MMsINC code: MMs00459282

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(C)c1cc2N(CC)C(=O)C=C(O)c2cc1

InChI:

InChI=1/C12H13NO3/c1-3-13-10-6-8(16-2)4-5-9(10)11(14)7-12(13)15/h4-7,14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.959 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.16087	SlogP: 1.9606	Reactive groups: 0

Topological Properties
Globularity: 0.0508378	Sterimol/B1: 2.07784	Sterimol/B2: 2.54436	Sterimol/B3: 3.4302
Sterimol/B4: 8.00654	Sterimol/L: 12.1345

Surface and Volume Properties
Accessible surface: 412.351	Positive charged surface: 280.538	Negative charged surface: 131.813	Volume: 207
Hydrophobic surface: 300.652	Hydrophilic surface: 111.699

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.