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MMsINC code: MMs02692320

Type: Ionized
Formula: C₁₅H₁₉N₂O₅-

SMILES:

O(C(=O)c1ccccc1NC(=O)NC(C(C)C)C(=O)[O-])CC

InChI:

InChI=1/C15H20N2O5/c1-4-22-14(20)10-7-5-6-8-11(10)16-15(21)17-12(9(2)3)13(18)19/h5-9,12H,4H2,1-3H3,(H,18,19)(H2,16,17,21)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.128 kcal/mol

Physical Properties
Molecular Weight: 307.326 g/mol	logS: -3.12417	SlogP: 0.7593	Reactive groups: 0

Topological Properties
Globularity: 0.0530437	Sterimol/B1: 2.5439	Sterimol/B2: 3.76044	Sterimol/B3: 3.99434
Sterimol/B4: 8.68199	Sterimol/L: 15.544

Surface and Volume Properties
Accessible surface: 567.649	Positive charged surface: 350.021	Negative charged surface: 217.628	Volume: 291.25
Hydrophobic surface: 372.117	Hydrophilic surface: 195.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02692319
PUBCHEM-ZINC00490483