MMsINC Database Search


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MMsINC code: MMs03956458

Type: Ionized
Formula: C₁₃H₁₆NO₄-

SMILES:

O(C)c1cc(ccc1)CNC(=O)CCCC(=O)[O-]

InChI:

InChI=1/C13H17NO4/c1-18-11-5-2-4-10(8-11)9-14-12(15)6-3-7-13(16)17/h2,4-5,8H,3,6-7,9H2,1H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0632 kcal/mol

Physical Properties
Molecular Weight: 250.274 g/mol	logS: -1.80329	SlogP: 0.498	Reactive groups: 0

Topological Properties
Globularity: 0.0562352	Sterimol/B1: 2.39199	Sterimol/B2: 3.49459	Sterimol/B3: 3.54131
Sterimol/B4: 5.97115	Sterimol/L: 17.1707

Surface and Volume Properties
Accessible surface: 515.824	Positive charged surface: 338.283	Negative charged surface: 177.541	Volume: 242
Hydrophobic surface: 352.313	Hydrophilic surface: 163.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03956457
VITASM-ZINC04681971