MMsINC Database Search


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

MMsINC code: MMs03172499

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

Oc1c(cccc1C)CC(N)C(O)=O

InChI:

InChI=1/C10H13NO3/c1-6-3-2-4-7(9(6)12)5-8(11)10(13)14/h2-4,8,12H,5,11H2,1H3,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9855 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -0.90563	SlogP: 0.65499	Reactive groups: 0

Topological Properties
Globularity: 0.0630486	Sterimol/B1: 2.24652	Sterimol/B2: 2.931	Sterimol/B3: 3.03424
Sterimol/B4: 5.92382	Sterimol/L: 12.4214

Surface and Volume Properties
Accessible surface: 387.732	Positive charged surface: 229.68	Negative charged surface: 158.052	Volume: 185
Hydrophobic surface: 235.028	Hydrophilic surface: 152.704

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.