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CHEMBLOCK-ZINC00106408

MMsINC code: MMs00498420

Type: Ionized
Formula: C₇H₈NO₂-

SMILES:

O=C([O-])C(n1cccc1)C

InChI:

InChI=1/C7H9NO2/c1-6(7(9)10)8-4-2-3-5-8/h2-6H,1H3,(H,9,10)/p-1/t6-/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4485 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 138.146 g/mol	logS: -0.30561	SlogP: -0.1055	Reactive groups: 0

Topological Properties
Globularity: 0.273344	Sterimol/B1: 2.31172	Sterimol/B2: 3.54369	Sterimol/B3: 3.56875
Sterimol/B4: 5.44383	Sterimol/L: 9.34961

Surface and Volume Properties
Accessible surface: 311.069	Positive charged surface: 155.334	Negative charged surface: 155.735	Volume: 135.5
Hydrophobic surface: 184.268	Hydrophilic surface: 126.801

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

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Parent related molecule:

MMs00498419
CHEMBLOCK-ZINC00106408