MMsINC Database Search


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MMsINC code: MMs00921568

Type: Ionized
Formula: C₁₃H₁₀NO₃-

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)[O-]

InChI:

InChI=1/C13H11NO3/c15-12(16)9-14-8-4-7-11(14)13(17)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4189 kcal/mol

Physical Properties
Molecular Weight: 228.227 g/mol	logS: -2.20413	SlogP: 0.7354	Reactive groups: 0

Topological Properties
Globularity: 0.19115	Sterimol/B1: 3.32445	Sterimol/B2: 4.11129	Sterimol/B3: 4.70717
Sterimol/B4: 4.74979	Sterimol/L: 11.9399

Surface and Volume Properties
Accessible surface: 420.767	Positive charged surface: 197.27	Negative charged surface: 223.497	Volume: 216.5
Hydrophobic surface: 298.352	Hydrophilic surface: 122.415

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:

MMs00921567
CHEMDIV-ZINC03913701