MMsINC Database Search


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MMsINC code: MMs02249321

Type: Ionized
Formula: C₉H₁₀NO₃-

SMILES:

OC(Cc1ccccc1N)C(=O)[O-]

InChI:

InChI=1/C9H11NO3/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3928 kcal/mol

Physical Properties
Molecular Weight: 180.183 g/mol	logS: -1.19454	SlogP: -1.07793	Reactive groups: 0

Topological Properties
Globularity: 0.0649428	Sterimol/B1: 2.69755	Sterimol/B2: 2.77671	Sterimol/B3: 3.18293
Sterimol/B4: 5.56292	Sterimol/L: 11.617

Surface and Volume Properties
Accessible surface: 355.349	Positive charged surface: 195.392	Negative charged surface: 159.957	Volume: 165
Hydrophobic surface: 208.896	Hydrophilic surface: 146.453

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02249320
NCID-ZINC01594969