MMsINC Database Search


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MMsINC code: MMs02881953

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

Oc1ccccc1C1NC(=O)NC(=C)C1C(OCCC)=O

InChI:

InChI=1/C15H18N2O4/c1-3-8-21-14(19)12-9(2)16-15(20)17-13(12)10-6-4-5-7-11(10)18/h4-7,12-13,18H,2-3,8H2,1H3,(H2,16,17,20)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9093 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.41453	SlogP: 1.9247	Reactive groups: 1

Topological Properties
Globularity: 0.241751	Sterimol/B1: 3.76906	Sterimol/B2: 4.30889	Sterimol/B3: 4.49173
Sterimol/B4: 7.61854	Sterimol/L: 12.7212

Surface and Volume Properties
Accessible surface: 523.21	Positive charged surface: 336.011	Negative charged surface: 187.199	Volume: 272.625
Hydrophobic surface: 333.157	Hydrophilic surface: 190.053

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.