MMsINC Database Search


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MMsINC code: MMs01972614

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1O)C1NC(=O)N(C2=C1C(=O)CCC2)C

InChI:

InChI=1/C16H18N2O4/c1-18-10-4-3-5-12(20)14(10)15(17-16(18)21)9-6-7-11(19)13(8-9)22-2/h6-8,15,19H,3-5H2,1-2H3,(H,17,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5531 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.13027	SlogP: 2.1995	Reactive groups: 1

Topological Properties
Globularity: 0.169222	Sterimol/B1: 3.37766	Sterimol/B2: 3.44947	Sterimol/B3: 4.30625
Sterimol/B4: 6.46472	Sterimol/L: 13.3065

Surface and Volume Properties
Accessible surface: 501.18	Positive charged surface: 376.655	Negative charged surface: 124.525	Volume: 278.125
Hydrophobic surface: 361.771	Hydrophilic surface: 139.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.