MMsINC Database Search


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MMsINC code: MMs02234875

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)=19.5029 kcal/mol

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

Topological Properties
Globularity: 0.28354	Sterimol/B1: 3.04991	Sterimol/B2: 3.50102	Sterimol/B3: 3.76153
Sterimol/B4: 4.9958	Sterimol/L: 10.1915

Surface and Volume Properties
Accessible surface: 342.185	Positive charged surface: 213.809	Negative charged surface: 128.376	Volume: 156.125
Hydrophobic surface: 160.064	Hydrophilic surface: 182.121

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:

MMs02234874
NCID-ZINC01576287