MMsINC Database Search


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MMsINC code: MMs02827184

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O1c2c(N=C(c3ccc(cc3)C)C1=O)cc(cc2)C(C(OC)=O)C

InChI:

InChI=1/C19H17NO4/c1-11-4-6-13(7-5-11)17-19(22)24-16-9-8-14(10-15(16)20-17)12(2)18(21)23-3/h4-10,12H,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.536 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -5.63405	SlogP: 3.31132	Reactive groups: 0

Topological Properties
Globularity: 0.0430341	Sterimol/B1: 2.8578	Sterimol/B2: 3.68344	Sterimol/B3: 4.37207
Sterimol/B4: 6.19376	Sterimol/L: 18.648

Surface and Volume Properties
Accessible surface: 584.519	Positive charged surface: 365.787	Negative charged surface: 218.732	Volume: 307
Hydrophobic surface: 466.749	Hydrophilic surface: 117.77

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.