MMsINC Database Search


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MMsINC code: MMs00802127

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

Oc1cc(C(O)=O)c(NC(=O)\C=C(\C)/c2ccccc2)cc1

InChI:

InChI=1/C17H15NO4/c1-11(12-5-3-2-4-6-12)9-16(20)18-15-8-7-13(19)10-14(15)17(21)22/h2-10,19H,1H3,(H,18,20)(H,21,22)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3556 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.79854	SlogP: 3.1324	Reactive groups: 0

Topological Properties
Globularity: 0.0650152	Sterimol/B1: 2.15792	Sterimol/B2: 2.83202	Sterimol/B3: 5.43875
Sterimol/B4: 6.92983	Sterimol/L: 16.9073

Surface and Volume Properties
Accessible surface: 539.753	Positive charged surface: 321.184	Negative charged surface: 218.569	Volume: 279.25
Hydrophobic surface: 377.243	Hydrophilic surface: 162.51

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

MMs00802128
CHEMBRIDGE-ZINC04845702