MMsINC Database Search


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MMsINC code: MMs02356812

Type: Ionized
Formula: C₉H₁₀NO₃-

SMILES:

O(C)c1cc(ccc1NC)C(=O)[O-]

InChI:

InChI=1/C9H11NO3/c1-10-7-4-3-6(9(11)12)5-8(7)13-2/h3-5,10H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4906 kcal/mol

Physical Properties
Molecular Weight: 180.183 g/mol	logS: -1.46157	SlogP: 0.1004	Reactive groups: 0

Topological Properties
Globularity: 0.0262249	Sterimol/B1: 2.38883	Sterimol/B2: 2.38956	Sterimol/B3: 4.31725
Sterimol/B4: 5.91557	Sterimol/L: 11.6801

Surface and Volume Properties
Accessible surface: 376.581	Positive charged surface: 258.306	Negative charged surface: 118.275	Volume: 173.125
Hydrophobic surface: 266.298	Hydrophilic surface: 110.283

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:

MMs02356811
NCID-ZINC01734473