MMsINC Database Search


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MMsINC code: MMs02215224

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O(C(=O)c1ccc(N)cc1O)c1ccc(cc1)C

InChI:

InChI=1/C14H13NO3/c1-9-2-5-11(6-3-9)18-14(17)12-7-4-10(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)=81.01 kcal/mol

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

Topological Properties
Globularity: 0.0465834	Sterimol/B1: 3.31919	Sterimol/B2: 3.39414	Sterimol/B3: 3.98156
Sterimol/B4: 3.9884	Sterimol/L: 15.877

Surface and Volume Properties
Accessible surface: 470.196	Positive charged surface: 292.223	Negative charged surface: 177.973	Volume: 233.75
Hydrophobic surface: 340.409	Hydrophilic surface: 129.787

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.