MMsINC Database Search


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MMsINC code: MMs02549526

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(C)c1cc(NC(C(O)=O)c2ccccc2)ccc1

InChI:

InChI=1/C15H15NO3/c1-19-13-9-5-8-12(10-13)16-14(15(17)18)11-6-3-2-4-7-11/h2-10,14,16H,1H3,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.328 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -2.99546	SlogP: 3.0285	Reactive groups: 0

Topological Properties
Globularity: 0.0752048	Sterimol/B1: 2.99788	Sterimol/B2: 3.42136	Sterimol/B3: 4.16466
Sterimol/B4: 5.5198	Sterimol/L: 15.3323

Surface and Volume Properties
Accessible surface: 495.096	Positive charged surface: 302.596	Negative charged surface: 192.5	Volume: 250
Hydrophobic surface: 396.082	Hydrophilic surface: 99.014

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02549527
OAKWOOD-ZINC04244817