MMsINC Database Search


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MMsINC code: MMs00533210

Type: Ionized
Formula: C₁₄H₂₄NO₃-

SMILES:

O=C(NC(CC(C)C)C(=O)[O-])C1CCC(CC1)C

InChI:

InChI=1/C14H25NO3/c1-9(2)8-12(14(17)18)15-13(16)11-6-4-10(3)5-7-11/h9-12H,4-8H2,1-3H3,(H,15,16)(H,17,18)/p-1/t10-,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8332 kcal/mol

Physical Properties
Molecular Weight: 254.35 g/mol	logS: -3.94856	SlogP: 1.0935	Reactive groups: 0

Topological Properties
Globularity: 0.13013	Sterimol/B1: 2.41196	Sterimol/B2: 3.47736	Sterimol/B3: 4.979
Sterimol/B4: 5.82745	Sterimol/L: 13.9186

Surface and Volume Properties
Accessible surface: 498.402	Positive charged surface: 347.029	Negative charged surface: 151.373	Volume: 268.625
Hydrophobic surface: 348.541	Hydrophilic surface: 149.861

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:

MMs00533209
CHEMBLOCK-ZINC02601572