MMsINC Database Search


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MMsINC code: MMs02702961

Type: Ionized
Formula: C₁₇H₁₈NO₄-

SMILES:

O(C(=O)Cn1c(ccc1CCC(=O)[O-])-c1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3669 kcal/mol

Physical Properties
Molecular Weight: 300.334 g/mol	logS: -3.17883	SlogP: 1.66707	Reactive groups: 1

Topological Properties
Globularity: 0.133139	Sterimol/B1: 2.37444	Sterimol/B2: 3.07438	Sterimol/B3: 3.94239
Sterimol/B4: 10.3583	Sterimol/L: 14.5938

Surface and Volume Properties
Accessible surface: 556.956	Positive charged surface: 335.858	Negative charged surface: 221.098	Volume: 296.25
Hydrophobic surface: 415.662	Hydrophilic surface: 141.294

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02702960
PUBCHEM-ZINC00559580