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MMsINC code: MMs02859148

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

Oc1ccc(cc1)\C=N\C(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C16H15NO3/c18-14-8-6-13(7-9-14)11-17-15(16(19)20)10-12-4-2-1-3-5-12/h1-9,11,15,18H,10H2,(H,19,20)/b17-11+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6406 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -2.94902	SlogP: 2.50697	Reactive groups: 0

Topological Properties
Globularity: 0.136098	Sterimol/B1: 2.55077	Sterimol/B2: 3.43581	Sterimol/B3: 4.00397
Sterimol/B4: 9.23915	Sterimol/L: 13.2531

Surface and Volume Properties
Accessible surface: 511.736	Positive charged surface: 302.163	Negative charged surface: 209.573	Volume: 264.375
Hydrophobic surface: 362.508	Hydrophilic surface: 149.228

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02859149
PUBCHEM-ZINC02032096