MMsINC Database Search


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MMsINC code: MMs02335658

Type: Ionized
Formula: C₁₅H₁₈NO₅-

SMILES:

O(C(C(=O)NC(C(C)C)C(=O)[O-])c1ccccc1)C(=O)C

InChI:

InChI=1/C15H19NO5/c1-9(2)12(15(19)20)16-14(18)13(21-10(3)17)11-7-5-4-6-8-11/h4-9,12-13H,1-3H3,(H,16,18)(H,19,20)/p-1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6169 kcal/mol

Physical Properties
Molecular Weight: 292.311 g/mol	logS: -2.93358	SlogP: 0.277	Reactive groups: 0

Topological Properties
Globularity: 0.230981	Sterimol/B1: 2.07816	Sterimol/B2: 5.73812	Sterimol/B3: 6.02951
Sterimol/B4: 6.25605	Sterimol/L: 13.0067

Surface and Volume Properties
Accessible surface: 531.239	Positive charged surface: 293.695	Negative charged surface: 237.543	Volume: 282.625
Hydrophobic surface: 365.164	Hydrophilic surface: 166.075

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

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:

MMs02335657
NCID-ZINC01707419