MMsINC Database Search


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

PUBCHEM-ZINC03645182

MMsINC code: MMs03032614

Type: Ionized
Formula: C₅H₈NO₃-

SMILES:

OC1(CC1)C(N)C(=O)[O-]

InChI:

InChI=1/C5H9NO3/c6-3(4(7)8)5(9)1-2-5/h3,9H,1-2,6H2,(H,7,8)/p-1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.017 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 130.123 g/mol	logS: 0.11197	SlogP: -2.4115	Reactive groups: 0

Topological Properties
Globularity: 0.37607	Sterimol/B1: 3.07213	Sterimol/B2: 3.09259	Sterimol/B3: 3.49275
Sterimol/B4: 3.66179	Sterimol/L: 8.24783

Surface and Volume Properties
Accessible surface: 286.231	Positive charged surface: 151.67	Negative charged surface: 134.561	Volume: 115.625
Hydrophobic surface: 90.8306	Hydrophilic surface: 195.4004

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs03032613
PUBCHEM-ZINC03645182