MMsINC Database Search


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MMsINC code: MMs00359206

Type: Ionized
Formula: C₁₅H₁₈NO₅-

SMILES:

O1CCOc2c1cc(cc2)C(=O)NCCCCCC(=O)[O-]

InChI:

InChI=1/C15H19NO5/c17-14(18)4-2-1-3-7-16-15(19)11-5-6-12-13(10-11)21-9-8-20-12/h5-6,10H,1-4,7-9H2,(H,16,19)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2196 kcal/mol

Physical Properties
Molecular Weight: 292.311 g/mol	logS: -2.52413	SlogP: 0.4979	Reactive groups: 0

Topological Properties
Globularity: 0.0171708	Sterimol/B1: 2.22855	Sterimol/B2: 3.19296	Sterimol/B3: 3.71693
Sterimol/B4: 4.99357	Sterimol/L: 19.9955

Surface and Volume Properties
Accessible surface: 556.827	Positive charged surface: 377.441	Negative charged surface: 179.386	Volume: 274.25
Hydrophobic surface: 390.06	Hydrophilic surface: 166.767

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:

MMs00359205
ASINEX-ZINC04675667