MMsINC Database Search


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MMsINC code: MMs00095637

Type: Ionized
Formula: C₁₁H₁₀NO₃-

SMILES:

O=C1NCC(C1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C11H11NO3/c13-10-9(11(14)15)8(6-12-10)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,12,13)(H,14,15)/p-1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4466 kcal/mol

Physical Properties
Molecular Weight: 204.205 g/mol	logS: -1.62865	SlogP: -0.7339	Reactive groups: 0

Topological Properties
Globularity: 0.196948	Sterimol/B1: 3.50726	Sterimol/B2: 3.5181	Sterimol/B3: 3.6929
Sterimol/B4: 4.59106	Sterimol/L: 11.8091

Surface and Volume Properties
Accessible surface: 390.905	Positive charged surface: 207.057	Negative charged surface: 183.848	Volume: 187.375
Hydrophobic surface: 233.33	Hydrophilic surface: 157.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00095636
ASINEX-ZINC00235617