MMsINC Database Search


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

MMsINC code: MMs02276117

Type: Neutral
Formula: C₉H₁₇NO₄

SMILES:

OC(=O)C(N)C(CC(C)C)CC(O)=O

InChI:

InChI=1/C9H17NO4/c1-5(2)3-6(4-7(11)12)8(10)9(13)14/h5-6,8H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)/t6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0191 kcal/mol

Physical Properties
Molecular Weight: 203.238 g/mol	logS: -1.1047	SlogP: 0.5353	Reactive groups: 0

Topological Properties
Globularity: 0.318389	Sterimol/B1: 2.1952	Sterimol/B2: 4.2944	Sterimol/B3: 4.7691
Sterimol/B4: 5.6515	Sterimol/L: 10.3391

Surface and Volume Properties
Accessible surface: 395.567	Positive charged surface: 254.506	Negative charged surface: 141.06	Volume: 191.625
Hydrophobic surface: 146.772	Hydrophilic surface: 248.795

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02276118
NCID-ZINC01631053