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ASINEX-ZINC00332673

MMsINC code: MMs00119820

Type: Neutral
Formula: C₆H₅NO₃

SMILES:

Oc1cc(cnc1)C(O)=O

InChI:

InChI=1/C6H5NO3/c8-5-1-4(6(9)10)2-7-3-5/h1-3,8H,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3778 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 139.11 g/mol	logS: 0.26581	SlogP: 0.4854	Reactive groups: 0

Topological Properties
Globularity: 0.00801376	Sterimol/B1: 2.11938	Sterimol/B2: 2.24532	Sterimol/B3: 2.62171
Sterimol/B4: 4.58922	Sterimol/L: 9.86136

Surface and Volume Properties
Accessible surface: 294.012	Positive charged surface: 195.354	Negative charged surface: 98.6585	Volume: 117.875
Hydrophobic surface: 129.944	Hydrophilic surface: 164.068

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00119821
ASINEX-ZINC00332673