MMsINC Database Search


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MMsINC code: MMs01739143

Type: Ionized
Formula: C₁₃H₁₄NO₄-

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCCC1C(=O)[O-]

InChI:

InChI=1/C13H15NO4/c1-18-10-6-4-9(5-7-10)12(15)14-8-2-3-11(14)13(16)17/h4-7,11H,2-3,8H2,1H3,(H,16,17)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4687 kcal/mol

Physical Properties
Molecular Weight: 248.258 g/mol	logS: -2.28407	SlogP: 0.0497	Reactive groups: 0

Topological Properties
Globularity: 0.116765	Sterimol/B1: 2.89182	Sterimol/B2: 4.05395	Sterimol/B3: 4.07217
Sterimol/B4: 5.1047	Sterimol/L: 14.1691

Surface and Volume Properties
Accessible surface: 460.806	Positive charged surface: 293.319	Negative charged surface: 167.487	Volume: 232.625
Hydrophobic surface: 346.012	Hydrophilic surface: 114.794

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01739142
IBS-ZINC00494194