MMsINC Database Search


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MMsINC code: MMs00721784

Type: Ionized
Formula: C₁₄H₂₄NO₃-

SMILES:

O=C(NC1CCCCC1)CCC(CCC)C(=O)[O-]

InChI:

InChI=1/C14H25NO3/c1-2-6-11(14(17)18)9-10-13(16)15-12-7-4-3-5-8-12/h11-12H,2-10H2,1H3,(H,15,16)(H,17,18)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.67465 kcal/mol

Physical Properties
Molecular Weight: 254.35 g/mol	logS: -2.68836	SlogP: 1.3817	Reactive groups: 0

Topological Properties
Globularity: 0.0362114	Sterimol/B1: 2.94722	Sterimol/B2: 2.99048	Sterimol/B3: 3.25374
Sterimol/B4: 5.06234	Sterimol/L: 17.7715

Surface and Volume Properties
Accessible surface: 535.986	Positive charged surface: 384.576	Negative charged surface: 151.411	Volume: 267
Hydrophobic surface: 400.818	Hydrophilic surface: 135.168

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:

MMs00721783
CHEMBRIDGE-ZINC02830068