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APOLLO-ZINC00158866

MMsINC code: MMs00045159

Type: Ionized
Formula: C₇H₈NO₂-

SMILES:

O=C([O-])c1[nH]c(cc1C)C

InChI:

InChI=1/C7H9NO2/c1-4-3-5(2)8-6(4)7(9)10/h3,8H,1-2H3,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.80953 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 138.146 g/mol	logS: -0.68473	SlogP: -0.00496	Reactive groups: 0

Topological Properties
Globularity: 0.0391228	Sterimol/B1: 2.37476	Sterimol/B2: 2.37559	Sterimol/B3: 2.57005
Sterimol/B4: 6.14274	Sterimol/L: 9.46395

Surface and Volume Properties
Accessible surface: 318.236	Positive charged surface: 175.848	Negative charged surface: 142.388	Volume: 134.625
Hydrophobic surface: 200.838	Hydrophilic surface: 117.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00045158
APOLLO-ZINC00158866