MMsINC Database Search


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MMsINC code: MMs03449768

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O(C(=O)c1ccc(N)cc1O)c1cc(ccc1)C

InChI:

InChI=1/C14H13NO3/c1-9-3-2-4-11(7-9)18-14(17)12-6-5-10(15)8-13(12)16/h2-8,16H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8936 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -3.33179	SlogP: 2.50202	Reactive groups: 0

Topological Properties
Globularity: 0.0758013	Sterimol/B1: 2.30063	Sterimol/B2: 2.3948	Sterimol/B3: 4.89224
Sterimol/B4: 5.67368	Sterimol/L: 14.9082

Surface and Volume Properties
Accessible surface: 474.381	Positive charged surface: 291.931	Negative charged surface: 182.45	Volume: 234.25
Hydrophobic surface: 345.281	Hydrophilic surface: 129.1

Pharmacophoric Properties
Hydrogen bond donors: 2	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.