MMsINC Database Search


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MMsINC code: MMs00881500

Type: Ionized
Formula: C₁₄H₁₄NO₄-

SMILES:

O(CCCC(=O)[O-])C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C14H15NO4/c1-15-11-6-3-2-5-10(11)12(9-13(15)16)19-8-4-7-14(17)18/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0211 kcal/mol

Physical Properties
Molecular Weight: 260.269 g/mol	logS: -2.53559	SlogP: 0.5506	Reactive groups: 0

Topological Properties
Globularity: 0.0150261	Sterimol/B1: 2.38416	Sterimol/B2: 2.38485	Sterimol/B3: 3.28022
Sterimol/B4: 7.33109	Sterimol/L: 15.1103

Surface and Volume Properties
Accessible surface: 487.502	Positive charged surface: 301.803	Negative charged surface: 185.698	Volume: 243
Hydrophobic surface: 344.477	Hydrophilic surface: 143.025

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00881499
CHEMDIV-ZINC02493940