MMsINC Database Search


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MMsINC code: MMs02383011

Type: Ionized
Formula: C₁₀H₁₆NO₃+

SMILES:

O=C1CC2[NH+](C(CC2)C1C(OC)=O)C

InChI:

InChI=1/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3/p+1/t6-,7+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.17 kcal/mol

Physical Properties
Molecular Weight: 198.242 g/mol	logS: -0.54318	SlogP: -1.2059	Reactive groups: 0

Topological Properties
Globularity: 0.199278	Sterimol/B1: 2.33348	Sterimol/B2: 2.373	Sterimol/B3: 4.37729
Sterimol/B4: 5.82639	Sterimol/L: 11.6987

Surface and Volume Properties
Accessible surface: 391.719	Positive charged surface: 314.257	Negative charged surface: 77.4623	Volume: 192.125
Hydrophobic surface: 294.323	Hydrophilic surface: 97.396

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02383010
NCID-ZINC04202332