MMsINC Database Search


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MMsINC code: MMs00913558

Type: Ionized
Formula: C₁₅H₁₈NO₅-

SMILES:

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

InChI:

InChI=1/C15H19NO5/c1-3-21-15(20)11-6-4-5-7-12(11)16-13(17)8-10(2)9-14(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.683 kcal/mol

Physical Properties
Molecular Weight: 292.311 g/mol	logS: -3.03303	SlogP: 0.968	Reactive groups: 0

Topological Properties
Globularity: 0.0362346	Sterimol/B1: 2.54728	Sterimol/B2: 3.49706	Sterimol/B3: 3.89335
Sterimol/B4: 8.7497	Sterimol/L: 16.2176

Surface and Volume Properties
Accessible surface: 547.81	Positive charged surface: 330.083	Negative charged surface: 217.727	Volume: 278.875
Hydrophobic surface: 359.405	Hydrophilic surface: 188.405

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00913557
CHEMDIV-ZINC03646784