MMsINC Database Search


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MMsINC code: MMs00530439

Type: Ionized
Formula: C₁₄H₁₈NO₄-

SMILES:

O(CCC)c1ccccc1C(=O)NCCCC(=O)[O-]

InChI:

InChI=1/C14H19NO4/c1-2-10-19-12-7-4-3-6-11(12)14(18)15-9-5-8-13(16)17/h3-4,6-7H,2,5,8-10H2,1H3,(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)=34.9067 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -2.45035	SlogP: 0.7353	Reactive groups: 0

Topological Properties
Globularity: 0.03431	Sterimol/B1: 2.57225	Sterimol/B2: 2.8017	Sterimol/B3: 3.64729
Sterimol/B4: 8.85074	Sterimol/L: 16.3751

Surface and Volume Properties
Accessible surface: 544.872	Positive charged surface: 347.259	Negative charged surface: 197.613	Volume: 258.75
Hydrophobic surface: 381.894	Hydrophilic surface: 162.978

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:

MMs00530438
CHEMBLOCK-ZINC02193331