MMsINC Database Search


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

MMsINC code: MMs02845694

Type: Neutral
Formula: C₁₀H₁₃NO₄

SMILES:

Oc1cc(ccc1O)CC(NC)C(O)=O

InChI:

InChI=1/C10H13NO4/c1-11-7(10(14)15)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,11-13H,4H2,1H3,(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4815 kcal/mol

Physical Properties
Molecular Weight: 211.217 g/mol	logS: -0.45879	SlogP: 0.31287	Reactive groups: 0

Topological Properties
Globularity: 0.14633	Sterimol/B1: 2.3333	Sterimol/B2: 2.56093	Sterimol/B3: 4.53329
Sterimol/B4: 5.74827	Sterimol/L: 12.2524

Surface and Volume Properties
Accessible surface: 413.67	Positive charged surface: 285.043	Negative charged surface: 128.627	Volume: 194.25
Hydrophobic surface: 218.085	Hydrophilic surface: 195.585

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.