MMsINC Database Search


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

MMsINC code: MMs02093444

Type: Neutral
Formula: C₇H₇NO₃

SMILES:

Oc1cccnc1C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1448 kcal/mol

Physical Properties
Molecular Weight: 153.137 g/mol	logS: -0.29944	SlogP: 0.5738	Reactive groups: 0

Topological Properties
Globularity: 0.0181641	Sterimol/B1: 2.32957	Sterimol/B2: 2.41584	Sterimol/B3: 3.75701
Sterimol/B4: 4.44492	Sterimol/L: 11.041

Surface and Volume Properties
Accessible surface: 332.252	Positive charged surface: 241.241	Negative charged surface: 91.0118	Volume: 139.75
Hydrophobic surface: 229.025	Hydrophilic surface: 103.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.