MMsINC Database Search


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MMsINC code: MMs00872990

Type: Ionized
Formula: C₁₅H₂₀NO₅-

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCCCCCC(=O)[O-]

InChI:

InChI=1/C15H21NO5/c1-20-12-8-7-11(10-13(12)21-2)15(19)16-9-5-3-4-6-14(17)18/h7-8,10H,3-6,9H2,1-2H3,(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)=48.086 kcal/mol

Physical Properties
Molecular Weight: 294.327 g/mol	logS: -2.37529	SlogP: 0.7439	Reactive groups: 0

Topological Properties
Globularity: 0.0156113	Sterimol/B1: 1.98351	Sterimol/B2: 2.57651	Sterimol/B3: 2.80162
Sterimol/B4: 7.40487	Sterimol/L: 19.2821

Surface and Volume Properties
Accessible surface: 586.319	Positive charged surface: 424.41	Negative charged surface: 161.909	Volume: 285.625
Hydrophobic surface: 426.405	Hydrophilic surface: 159.914

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:

MMs00872989
CHEMDIV-ZINC02281458