MMsINC Database Search


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MMsINC code: MMs02257019

Type: Ionized
Formula: C₈H₈NO₃-

SMILES:

O(C)c1cc(N)c(cc1)C(=O)[O-]

InChI:

InChI=1/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0283 kcal/mol

Physical Properties
Molecular Weight: 166.156 g/mol	logS: -1.38599	SlogP: -0.3591	Reactive groups: 0

Topological Properties
Globularity: 0.0129894	Sterimol/B1: 2.38827	Sterimol/B2: 2.38901	Sterimol/B3: 3.85188
Sterimol/B4: 4.35439	Sterimol/L: 11.5683

Surface and Volume Properties
Accessible surface: 342.1	Positive charged surface: 209.268	Negative charged surface: 132.833	Volume: 152.75
Hydrophobic surface: 202.035	Hydrophilic surface: 140.065

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:

MMs02257018
NCID-ZINC01604577