MMsINC Database Search


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MMsINC code: MMs02260107

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

Oc1cc(N2CC2)ccc1C(O)=O

InChI:

InChI=1/C9H9NO3/c11-8-5-6(10-3-4-10)1-2-7(8)9(12)13/h1-2,5,11H,3-4H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.637 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -1.06858	SlogP: 0.9104	Reactive groups: 1

Topological Properties
Globularity: 0.03378	Sterimol/B1: 2.20967	Sterimol/B2: 2.43534	Sterimol/B3: 3.03637
Sterimol/B4: 5.35145	Sterimol/L: 11.5988

Surface and Volume Properties
Accessible surface: 361.858	Positive charged surface: 212.02	Negative charged surface: 149.838	Volume: 162.875
Hydrophobic surface: 215.916	Hydrophilic surface: 145.942

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

MMs02260108
NCID-ZINC01608680