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ASINEX-ZINC00336011

MMsINC code: MMs00120343

Type: Neutral
Formula: C₇H₇NO₃

SMILES:

O(C)c1nccc(c1)C(O)=O

InChI:

InChI=1/C7H7NO3/c1-11-6-4-5(7(9)10)2-3-8-6/h2-4H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6352 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.137 g/mol	logS: -0.45778	SlogP: 0.7884	Reactive groups: 0

Topological Properties
Globularity: 0.0132038	Sterimol/B1: 2.37452	Sterimol/B2: 2.3746	Sterimol/B3: 3.3355
Sterimol/B4: 4.71683	Sterimol/L: 11.6779

Surface and Volume Properties
Accessible surface: 331.612	Positive charged surface: 238.026	Negative charged surface: 93.5864	Volume: 139.25
Hydrophobic surface: 209.518	Hydrophilic surface: 122.094

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00120344
ASINEX-ZINC00336011