MMsINC Database Search


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MMsINC code: MMs00714817

Type: Ionized
Formula: C₁₄H₁₈NO₃-

SMILES:

O=C(NCCCc1ccccc1)CCCC(=O)[O-]

InChI:

InChI=1/C14H19NO3/c16-13(9-4-10-14(17)18)15-11-5-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2299 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -2.01615	SlogP: 0.65557	Reactive groups: 0

Topological Properties
Globularity: 0.0454397	Sterimol/B1: 2.13801	Sterimol/B2: 3.63096	Sterimol/B3: 3.66123
Sterimol/B4: 4.80127	Sterimol/L: 18.6235

Surface and Volume Properties
Accessible surface: 528.866	Positive charged surface: 329.032	Negative charged surface: 199.835	Volume: 253.25
Hydrophobic surface: 378.801	Hydrophilic surface: 150.065

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00714816
CHEMBRIDGE-ZINC02745377