MMsINC Database Search


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MMsINC code: MMs03033936

Type: Ionized
Formula: C₈H₁₄NO₃-

SMILES:

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

InChI:

InChI=1/C8H15NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2367 kcal/mol

Physical Properties
Molecular Weight: 172.204 g/mol	logS: -0.95928	SlogP: -0.7129	Reactive groups: 0

Topological Properties
Globularity: 0.158282	Sterimol/B1: 2.89365	Sterimol/B2: 3.11418	Sterimol/B3: 3.65929
Sterimol/B4: 5.08691	Sterimol/L: 11.553

Surface and Volume Properties
Accessible surface: 379.331	Positive charged surface: 235.951	Negative charged surface: 143.38	Volume: 172
Hydrophobic surface: 212.652	Hydrophilic surface: 166.679

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

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Parent related molecule:

MMs03033935
PUBCHEM-ZINC03650725