MMsINC Database Search


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

MMsINC code: MMs02234873

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9311 kcal/mol

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

Topological Properties
Globularity: 0.295983	Sterimol/B1: 3.42141	Sterimol/B2: 3.64715	Sterimol/B3: 4.28655
Sterimol/B4: 4.31964	Sterimol/L: 9.5386

Surface and Volume Properties
Accessible surface: 338.576	Positive charged surface: 210.797	Negative charged surface: 127.779	Volume: 155.25
Hydrophobic surface: 158.653	Hydrophilic surface: 179.923

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:

MMs02234872
NCID-ZINC01576286