MMsINC Database Search


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MMsINC code: MMs02420897

Type: Neutral
Formula: C₁₈H₂₄N₂O₆

SMILES:

O(C(=O)C)c1cc(ccc1)C(NC(=O)C(NC(=O)C)C)C(OC(=O)C)C

InChI:

InChI=1/C18H24N2O6/c1-10(19-12(3)21)18(24)20-17(11(2)25-13(4)22)15-7-6-8-16(9-15)26-14(5)23/h6-11,17H,1-5H3,(H,19,21)(H,20,24)/t10-,11+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.778 kcal/mol

Physical Properties
Molecular Weight: 364.398 g/mol	logS: -3.13441	SlogP: 1.3409	Reactive groups: 0

Topological Properties
Globularity: 0.129861	Sterimol/B1: 2.55444	Sterimol/B2: 3.8565	Sterimol/B3: 5.78087
Sterimol/B4: 7.47952	Sterimol/L: 17.4316

Surface and Volume Properties
Accessible surface: 634.757	Positive charged surface: 378.562	Negative charged surface: 256.195	Volume: 346.25
Hydrophobic surface: 464.516	Hydrophilic surface: 170.241

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.