MMsINC Database Search


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MMsINC code: MMs02632926

Type: Neutral
Formula: C₁₈H₂₄N₂O₅

SMILES:

O(CC)c1cc(ccc1O)C1NC(=O)NC(C)=C1C(OCC(C)C)=O

InChI:

InChI=1/C18H24N2O5/c1-5-24-14-8-12(6-7-13(14)21)16-15(11(4)19-18(23)20-16)17(22)25-9-10(2)3/h6-8,10,16,21H,5,9H2,1-4H3,(H2,19,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0481 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -3.26395	SlogP: 2.7135	Reactive groups: 0

Topological Properties
Globularity: 0.202562	Sterimol/B1: 2.41307	Sterimol/B2: 3.94554	Sterimol/B3: 5.84044
Sterimol/B4: 8.17457	Sterimol/L: 14.4428

Surface and Volume Properties
Accessible surface: 599.734	Positive charged surface: 409.617	Negative charged surface: 190.117	Volume: 332
Hydrophobic surface: 370.61	Hydrophilic surface: 229.124

Pharmacophoric Properties
Hydrogen bond donors: 3	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.