MMsINC Database Search


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MMsINC code: MMs02995253

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

OC(=O)c1[n+]([O-])cc(cc1)C1CCC(CC1)CCCC

InChI:

InChI=1/C16H23NO3/c1-2-3-4-12-5-7-13(8-6-12)14-9-10-15(16(18)19)17(20)11-14/h9-13H,2-8H2,1H3,(H,18,19)/t12-,13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2798 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -5.27776	SlogP: 3.4822	Reactive groups: 0

Topological Properties
Globularity: 0.0589615	Sterimol/B1: 2.6614	Sterimol/B2: 2.89927	Sterimol/B3: 4.08164
Sterimol/B4: 5.15535	Sterimol/L: 18.02

Surface and Volume Properties
Accessible surface: 529.04	Positive charged surface: 360.205	Negative charged surface: 168.835	Volume: 281
Hydrophobic surface: 381.185	Hydrophilic surface: 147.855

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02995254
PUBCHEM-ZINC03108537