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MMsINC code: MMs03637626

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(C)c1ccc(cc1COc1cccnc1)\C=C\C(O)=O

InChI:

InChI=1/C16H15NO4/c1-20-15-6-4-12(5-7-16(18)19)9-13(15)11-21-14-3-2-8-17-10-14/h2-10H,11H2,1H3,(H,18,19)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6092 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -2.47062	SlogP: 3.0334	Reactive groups: 0

Topological Properties
Globularity: 0.00658939	Sterimol/B1: 2.31886	Sterimol/B2: 2.37794	Sterimol/B3: 2.37817
Sterimol/B4: 9.91139	Sterimol/L: 16.6788

Surface and Volume Properties
Accessible surface: 541.592	Positive charged surface: 352.942	Negative charged surface: 188.651	Volume: 271.75
Hydrophobic surface: 415.368	Hydrophilic surface: 126.224

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03637627
PUBCHEM-ZINC06247969