MMsINC Database Search


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MMsINC code: MMs00198726

Type: Ionized
Formula: C₁₂H₂₀NO₃-

SMILES:

O=C(NCC(C)C)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C12H21NO3/c1-8(2)7-13-11(14)9-5-3-4-6-10(9)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/p-1/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.93983 kcal/mol

Physical Properties
Molecular Weight: 226.296 g/mol	logS: -1.84593	SlogP: 0.3149	Reactive groups: 0

Topological Properties
Globularity: 0.113872	Sterimol/B1: 2.60021	Sterimol/B2: 2.69221	Sterimol/B3: 3.90891
Sterimol/B4: 6.53257	Sterimol/L: 13.0444

Surface and Volume Properties
Accessible surface: 447.003	Positive charged surface: 317.84	Negative charged surface: 129.163	Volume: 227.75
Hydrophobic surface: 323.688	Hydrophilic surface: 123.315

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:

MMs00198725
ASINEX-ZINC00864319