MMsINC Database Search


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

MMsINC code: MMs02234879

Type: Ionized
Formula: C₇H₁₂NO₃-

SMILES:

O=C([O-])C(NC=O)C(CC)C

InChI:

InChI=1/C7H13NO3/c1-3-5(2)6(7(10)11)8-4-9/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11)/p-1/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9297 kcal/mol

Physical Properties
Molecular Weight: 158.177 g/mol	logS: -1.16165	SlogP: -1.103	Reactive groups: 0

Topological Properties
Globularity: 0.295993	Sterimol/B1: 3.4209	Sterimol/B2: 3.64781	Sterimol/B3: 4.28623
Sterimol/B4: 4.32038	Sterimol/L: 9.53867

Surface and Volume Properties
Accessible surface: 342.624	Positive charged surface: 213.261	Negative charged surface: 129.363	Volume: 155.5
Hydrophobic surface: 160.922	Hydrophilic surface: 181.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02234878
NCID-ZINC01576289