MMsINC Database Search


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MMsINC code: MMs02865915

Type: Ionized
Formula: C₉H₁₆NO₄-

SMILES:

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

InChI:

InChI=1/C9H17NO4/c1-4-14-9(13)10-7(8(11)12)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.33691 kcal/mol

Physical Properties
Molecular Weight: 202.23 g/mol	logS: -1.98285	SlogP: -0.1029	Reactive groups: 0

Topological Properties
Globularity: 0.135149	Sterimol/B1: 3.22499	Sterimol/B2: 3.74346	Sterimol/B3: 3.93345
Sterimol/B4: 5.75041	Sterimol/L: 12.3554

Surface and Volume Properties
Accessible surface: 429.591	Positive charged surface: 283.751	Negative charged surface: 145.839	Volume: 199.125
Hydrophobic surface: 244.423	Hydrophilic surface: 185.168

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:

MMs02865914
PUBCHEM-ZINC02048758