MMsINC Database Search


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MMsINC code: MMs03887394

Type: Ionized
Formula: C₁₅H₂₀NO₅-

SMILES:

O(CCC(C)C)c1ccc(OCC(=O)NCC(=O)[O-])cc1

InChI:

InChI=1/C15H21NO5/c1-11(2)7-8-20-12-3-5-13(6-4-12)21-10-14(17)16-9-15(18)19/h3-6,11H,7-10H2,1-2H3,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9851 kcal/mol

Physical Properties
Molecular Weight: 294.327 g/mol	logS: -3.47392	SlogP: 0.3564	Reactive groups: 0

Topological Properties
Globularity: 0.0137446	Sterimol/B1: 2.49317	Sterimol/B2: 2.75523	Sterimol/B3: 3.51134
Sterimol/B4: 6.70599	Sterimol/L: 20.576

Surface and Volume Properties
Accessible surface: 589.824	Positive charged surface: 374.61	Negative charged surface: 215.215	Volume: 285.75
Hydrophobic surface: 396.036	Hydrophilic surface: 193.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03887393
PUBCHEM-ZINC06883318