MMsINC Database Search


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

MMsINC code: MMs02414409

Type: Ionized
Formula: C₁₀H₁₆NO₃-

SMILES:

O=C1NC(C(=O)[O-])C(C1)CCCCC

InChI:

InChI=1/C10H17NO3/c1-2-3-4-5-7-6-8(12)11-9(7)10(13)14/h7,9H,2-6H2,1H3,(H,11,12)(H,13,14)/p-1/t7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2662 kcal/mol

Physical Properties
Molecular Weight: 198.242 g/mol	logS: -2.51458	SlogP: -0.1787	Reactive groups: 0

Topological Properties
Globularity: 0.0588289	Sterimol/B1: 2.67849	Sterimol/B2: 3.14007	Sterimol/B3: 4.2798
Sterimol/B4: 4.57425	Sterimol/L: 13.3692

Surface and Volume Properties
Accessible surface: 422.206	Positive charged surface: 281.679	Negative charged surface: 140.527	Volume: 197.625
Hydrophobic surface: 240.916	Hydrophilic surface: 181.29

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:

MMs02414408
NCID-ZINC04897377