MMsINC Database Search


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MMsINC code: MMs00930577

Type: Ionized
Formula: C₁₃H₁₆NO₄-

SMILES:

O(CCC)c1ccc(cc1)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C13H17NO4/c1-3-8-18-11-6-4-10(5-7-11)12(15)14-9(2)13(16)17/h4-7,9H,3,8H2,1-2H3,(H,14,15)(H,16,17)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5064 kcal/mol

Physical Properties
Molecular Weight: 250.274 g/mol	logS: -2.69387	SlogP: 0.3436	Reactive groups: 0

Topological Properties
Globularity: 0.0323006	Sterimol/B1: 3.00317	Sterimol/B2: 3.03218	Sterimol/B3: 3.2298
Sterimol/B4: 5.65382	Sterimol/L: 16.9001

Surface and Volume Properties
Accessible surface: 503.26	Positive charged surface: 303.452	Negative charged surface: 199.808	Volume: 240.75
Hydrophobic surface: 338.402	Hydrophilic surface: 164.858

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:

MMs00930576
CHEMDIV-ZINC04171500