MMsINC Database Search


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MMsINC code: MMs02067063

Type: Neutral
Formula: C₁₅H₂₂N₂O₅

SMILES:

O(CCNC(CC(=O)Nc1ccc(cc1)C)C(O)=O)CCO

InChI:

InChI=1/C15H22N2O5/c1-11-2-4-12(5-3-11)17-14(19)10-13(15(20)21)16-6-8-22-9-7-18/h2-5,13,16,18H,6-10H2,1H3,(H,17,19)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2343 kcal/mol

Physical Properties
Molecular Weight: 310.35 g/mol	logS: -1.64569	SlogP: 0.37532	Reactive groups: 0

Topological Properties
Globularity: 0.08792	Sterimol/B1: 3.13494	Sterimol/B2: 4.18793	Sterimol/B3: 6.03748
Sterimol/B4: 6.29139	Sterimol/L: 14.6549

Surface and Volume Properties
Accessible surface: 605.439	Positive charged surface: 442.658	Negative charged surface: 162.781	Volume: 299.75
Hydrophobic surface: 426.988	Hydrophilic surface: 178.451

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.