MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

NCID-ZINC01719850

MMsINC code: MMs02344902

Type: Neutral
Formula: C₆H₅NO₃

SMILES:

Oc1nccc(c1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2758 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 139.11 g/mol	logS: -0.04545	SlogP: 0.4854	Reactive groups: 0

Topological Properties
Globularity: 0.00866417	Sterimol/B1: 2.097	Sterimol/B2: 2.26362	Sterimol/B3: 3.05618
Sterimol/B4: 4.91916	Sterimol/L: 9.88021

Surface and Volume Properties
Accessible surface: 294.678	Positive charged surface: 178.515	Negative charged surface: 116.163	Volume: 118.125
Hydrophobic surface: 117.081	Hydrophilic surface: 177.597

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02344903
NCID-ZINC01719850