MMsINC Database Search


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MMsINC code: MMs00089389

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(c1cc(ccc1)C1NC(=O)NC(C)=C1C(OC)=O)c1ccccc1

InChI:

InChI=1/C19H18N2O4/c1-12-16(18(22)24-2)17(21-19(23)20-12)13-7-6-10-15(11-13)25-14-8-4-3-5-9-14/h3-11,17H,1-2H3,(H2,20,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2246 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.30027	SlogP: 3.3753	Reactive groups: 0

Topological Properties
Globularity: 0.0836987	Sterimol/B1: 2.49032	Sterimol/B2: 4.46203	Sterimol/B3: 4.69256
Sterimol/B4: 6.16163	Sterimol/L: 16.0799

Surface and Volume Properties
Accessible surface: 568.257	Positive charged surface: 351.027	Negative charged surface: 217.229	Volume: 317.25
Hydrophobic surface: 451.288	Hydrophilic surface: 116.969

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