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MMsINC code: MMs03807656

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O(c1ccc(cc1)C1=NC(CC1)C(O)=O)c1ccccc1

InChI:

InChI=1/C17H15NO3/c19-17(20)16-11-10-15(18-16)12-6-8-14(9-7-12)21-13-4-2-1-3-5-13/h1-9,16H,10-11H2,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3216 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.79564	SlogP: 3.515	Reactive groups: 0

Topological Properties
Globularity: 0.0648506	Sterimol/B1: 2.83683	Sterimol/B2: 3.57122	Sterimol/B3: 3.85279
Sterimol/B4: 4.7745	Sterimol/L: 17.4626

Surface and Volume Properties
Accessible surface: 529.505	Positive charged surface: 313.284	Negative charged surface: 216.221	Volume: 270.625
Hydrophobic surface: 418.973	Hydrophilic surface: 110.532

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03807657
PUBCHEM-ZINC06581516