MMsINC Database Search


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MMsINC code: MMs03019976

Type: Neutral
Formula: C₁₅H₂₂N₂O₅

SMILES:

Oc1cc(ccc1O)CC(NC(=O)C(N)CC(C)C)C(O)=O

InChI:

InChI=1/C15H22N2O5/c1-8(2)5-10(16)14(20)17-11(15(21)22)6-9-3-4-12(18)13(19)7-9/h3-4,7-8,10-11,18-19H,5-6,16H2,1-2H3,(H,17,20)(H,21,22)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3357 kcal/mol

Physical Properties
Molecular Weight: 310.35 g/mol	logS: -2.1152	SlogP: 0.58307	Reactive groups: 0

Topological Properties
Globularity: 0.11042	Sterimol/B1: 2.97287	Sterimol/B2: 4.80685	Sterimol/B3: 4.89003
Sterimol/B4: 6.71722	Sterimol/L: 15.417

Surface and Volume Properties
Accessible surface: 567.469	Positive charged surface: 371.201	Negative charged surface: 196.268	Volume: 294.375
Hydrophobic surface: 270.892	Hydrophilic surface: 296.577

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.