MMsINC Database Search


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MMsINC code: MMs03360947

Type: Ionized
Formula: C₁₇H₁₈NO₄-

SMILES:

O(CC(=O)NC(C(C)C)C(=O)[O-])c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H19NO4/c1-11(2)16(17(20)21)18-15(19)10-22-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,16H,10H2,1-2H3,(H,18,19)(H,20,21)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4819 kcal/mol

Physical Properties
Molecular Weight: 300.334 g/mol	logS: -4.47275	SlogP: 1.1093	Reactive groups: 0

Topological Properties
Globularity: 0.0353817	Sterimol/B1: 2.86096	Sterimol/B2: 3.59132	Sterimol/B3: 3.87614
Sterimol/B4: 5.62478	Sterimol/L: 17.8966

Surface and Volume Properties
Accessible surface: 569.722	Positive charged surface: 313.778	Negative charged surface: 243.982	Volume: 292.875
Hydrophobic surface: 414.689	Hydrophilic surface: 155.033

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

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Parent related molecule:

MMs03360946
PUBCHEM-ZINC05727408