MMsINC Database Search


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MMsINC code: MMs02865526

Type: Ionized
Formula: C₉H₁₀NO₃-

SMILES:

OC(CN)(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C9H11NO3/c10-6-9(13,8(11)12)7-4-2-1-3-5-7/h1-5,13H,6,10H2,(H,11,12)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3962 kcal/mol

Physical Properties
Molecular Weight: 180.183 g/mol	logS: -1.10355	SlogP: -1.1057	Reactive groups: 0

Topological Properties
Globularity: 0.197919	Sterimol/B1: 2.98433	Sterimol/B2: 3.58835	Sterimol/B3: 3.79136
Sterimol/B4: 4.44347	Sterimol/L: 11.0487

Surface and Volume Properties
Accessible surface: 360.991	Positive charged surface: 198.057	Negative charged surface: 162.934	Volume: 167.25
Hydrophobic surface: 206.881	Hydrophilic surface: 154.11

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

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:

MMs02865525
PUBCHEM-ZINC02047712