MMsINC Database Search


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MMsINC code: MMs01930725

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O(CC)c1ccc(cc1)\C=C\C(=O)C=1C(=O)N(CC=C)C(=O)NC=1O

InChI:

InChI=1/C18H18N2O5/c1-3-11-20-17(23)15(16(22)19-18(20)24)14(21)10-7-12-5-8-13(9-6-12)25-4-2/h3,5-10,22H,1,4,11H2,2H3,(H,19,24)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6447 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -3.75883	SlogP: 2.175	Reactive groups: 1

Topological Properties
Globularity: 0.0187852	Sterimol/B1: 2.61785	Sterimol/B2: 3.45488	Sterimol/B3: 4.285
Sterimol/B4: 6.82868	Sterimol/L: 17.2435

Surface and Volume Properties
Accessible surface: 614.677	Positive charged surface: 376.176	Negative charged surface: 238.501	Volume: 316.625
Hydrophobic surface: 374.737	Hydrophilic surface: 239.94

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.