MMsINC Database Search


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

NCID-ZINC01599704

MMsINC code: MMs02252966

Type: Neutral
Formula: C₇H₇NO₄

SMILES:

Oc1c(N)c(ccc1O)C(O)=O

InChI:

InChI=1/C7H7NO4/c8-5-3(7(11)12)1-2-4(9)6(5)10/h1-2,9-10H,8H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4329 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.136 g/mol	logS: -0.35126	SlogP: 0.3782	Reactive groups: 0

Topological Properties
Globularity: 0.0120869	Sterimol/B1: 2.09954	Sterimol/B2: 2.26654	Sterimol/B3: 2.68754
Sterimol/B4: 5.75446	Sterimol/L: 10.4064

Surface and Volume Properties
Accessible surface: 327.599	Positive charged surface: 209.626	Negative charged surface: 117.972	Volume: 138.375
Hydrophobic surface: 102.648	Hydrophilic surface: 224.951

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02252967
NCID-ZINC01599704