MMsINC Database Search


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MMsINC code: MMs02143605

Type: Ionized
Formula: C₁₄H₁₆NO₄-

SMILES:

O(Cc1ccccc1)C(=O)N1CCC(CC1)C(=O)[O-]

InChI:

InChI=1/C14H17NO4/c16-13(17)12-6-8-15(9-7-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2835 kcal/mol

Physical Properties
Molecular Weight: 262.285 g/mol	logS: -2.06699	SlogP: 1.0515	Reactive groups: 0

Topological Properties
Globularity: 0.0706703	Sterimol/B1: 3.24908	Sterimol/B2: 3.35119	Sterimol/B3: 3.54606
Sterimol/B4: 5.56165	Sterimol/L: 15.1217

Surface and Volume Properties
Accessible surface: 504.242	Positive charged surface: 316.688	Negative charged surface: 187.554	Volume: 249
Hydrophobic surface: 379.152	Hydrophilic surface: 125.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02143604
MAYBRIDGE-ZINC00158638