MMsINC Database Search


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MMsINC code: MMs02549522

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(C)c1ccccc1NC(C(O)=O)c1ccccc1

InChI:

InChI=1/C15H15NO3/c1-19-13-10-6-5-9-12(13)16-14(15(17)18)11-7-3-2-4-8-11/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)=99.3792 kcal/mol

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

Topological Properties
Globularity: 0.10071	Sterimol/B1: 2.50535	Sterimol/B2: 3.52413	Sterimol/B3: 3.95679
Sterimol/B4: 7.37483	Sterimol/L: 13.4579

Surface and Volume Properties
Accessible surface: 495.717	Positive charged surface: 306.204	Negative charged surface: 189.513	Volume: 249.875
Hydrophobic surface: 404.327	Hydrophilic surface: 91.39

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

MMs02549523
OAKWOOD-ZINC04244814