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ACROSORGANICS-ZINC03860830

MMsINC code: MMs00015581

Type: Neutral
Formula: C₇H₇NO₂

SMILES:

OC(=O)c1ccc(N)cc1

InChI:

InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5544 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 137.138 g/mol	logS: -1.07516	SlogP: 0.967	Reactive groups: 0

Topological Properties
Globularity: 1.51806e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09894	Sterimol/B3: 2.46263
Sterimol/B4: 4.97916	Sterimol/L: 10.5877

Surface and Volume Properties
Accessible surface: 307.24	Positive charged surface: 181.596	Negative charged surface: 125.644	Volume: 129.875
Hydrophobic surface: 150.123	Hydrophilic surface: 157.117

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs00015582
ACROSORGANICS-ZINC03860830