MMsINC Database Search


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

MMsINC code: MMs02865525

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

OC(CN)(C(O)=O)c1ccccc1

InChI:

InChI=1/C9H11NO3/c10-6-9(13,8(11)12)7-4-2-1-3-5-7/h1-5,13H,6,10H2,(H,11,12)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3942 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -0.8431	SlogP: 0.229	Reactive groups: 0

Topological Properties
Globularity: 0.248072	Sterimol/B1: 3.06172	Sterimol/B2: 3.54435	Sterimol/B3: 4.06621
Sterimol/B4: 4.59623	Sterimol/L: 10.952

Surface and Volume Properties
Accessible surface: 364.358	Positive charged surface: 222.379	Negative charged surface: 141.979	Volume: 168.5
Hydrophobic surface: 195.999	Hydrophilic surface: 168.359

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

MMs02865526
PUBCHEM-ZINC02047712