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APOLLO-ZINC00153928

MMsINC code: MMs00044152

Type: Ionized
Formula: C₈H₈NO₃-

SMILES:

O(C)c1cccc(N)c1C(=O)[O-]

InChI:

InChI=1/C8H9NO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/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)=43.5128 kcal/mol

MOE's Descriptors

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

Topological Properties
Globularity: 0.0496533	Sterimol/B1: 2.24568	Sterimol/B2: 2.95409	Sterimol/B3: 4.39751
Sterimol/B4: 4.99162	Sterimol/L: 10.1176

Surface and Volume Properties
Accessible surface: 332.393	Positive charged surface: 207.579	Negative charged surface: 124.814	Volume: 152.25
Hydrophobic surface: 204.747	Hydrophilic surface: 127.646

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

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Parent related molecule:

MMs00044151
APOLLO-ZINC00153928