MMsINC Database Search


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MMsINC code: MMs01821445

Type: Ionized
Formula: C₁₄H₁₈NO₄-

SMILES:

O(CCCCC)c1ccccc1C(=O)NCC(=O)[O-]

InChI:

InChI=1/C14H19NO4/c1-2-3-6-9-19-12-8-5-4-7-11(12)14(18)15-10-13(16)17/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,15,18)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6125 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -3.3971	SlogP: 0.7353	Reactive groups: 0

Topological Properties
Globularity: 0.0425031	Sterimol/B1: 2.53732	Sterimol/B2: 3.70402	Sterimol/B3: 5.47611
Sterimol/B4: 7.00984	Sterimol/L: 15.3076

Surface and Volume Properties
Accessible surface: 532.379	Positive charged surface: 340.747	Negative charged surface: 191.631	Volume: 260.375
Hydrophobic surface: 379.733	Hydrophilic surface: 152.646

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:

MMs01821444
IBS-ZINC02274899