MMsINC Database Search


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MMsINC code: MMs02108450

Type: Ionized
Formula: C₁₃H₁₀NO₃-

SMILES:

O=C(c1ccccc1C)c1cc([nH]c1)C(=O)[O-]

InChI:

InChI=1/C13H11NO3/c1-8-4-2-3-5-10(8)12(15)9-6-11(13(16)17)14-7-9/h2-7,14H,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6628 kcal/mol

Physical Properties
Molecular Weight: 228.227 g/mol	logS: -2.7576	SlogP: 0.91762	Reactive groups: 0

Topological Properties
Globularity: 0.133261	Sterimol/B1: 2.34132	Sterimol/B2: 3.27256	Sterimol/B3: 4.24022
Sterimol/B4: 6.1338	Sterimol/L: 13.5652

Surface and Volume Properties
Accessible surface: 425.616	Positive charged surface: 204.411	Negative charged surface: 221.205	Volume: 213
Hydrophobic surface: 260.63	Hydrophilic surface: 164.986

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02108449
KEYORGANICS-ZINC01403994