MMsINC Database Search


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MMsINC code: MMs03033633

Type: Ionized
Formula: C₇H₁₂NO₃-

SMILES:

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

InChI:

InChI=1/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5816 kcal/mol

Physical Properties
Molecular Weight: 158.177 g/mol	logS: -0.94552	SlogP: -1.1014	Reactive groups: 0

Topological Properties
Globularity: 0.0953623	Sterimol/B1: 2.5412	Sterimol/B2: 3.14528	Sterimol/B3: 3.72764
Sterimol/B4: 3.79799	Sterimol/L: 12.6487

Surface and Volume Properties
Accessible surface: 360.469	Positive charged surface: 221.405	Negative charged surface: 139.064	Volume: 156.875
Hydrophobic surface: 190.328	Hydrophilic surface: 170.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03033632
PUBCHEM-ZINC03649875