MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02688140

Type: Ionized
Formula: C₁₄H₁₆NO₃-

SMILES:

O=C(N1CCCc2c1cccc2)CCCC(=O)[O-]

InChI:

InChI=1/C14H17NO3/c16-13(8-3-9-14(17)18)15-10-4-6-11-5-1-2-7-12(11)15/h1-2,5,7H,3-4,6,8-10H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.802 kcal/mol

Physical Properties
Molecular Weight: 246.286 g/mol	logS: -2.08852	SlogP: 0.88597	Reactive groups: 0

Topological Properties
Globularity: 0.0335424	Sterimol/B1: 2.53211	Sterimol/B2: 3.20872	Sterimol/B3: 3.29766
Sterimol/B4: 6.72571	Sterimol/L: 15.3056

Surface and Volume Properties
Accessible surface: 471.167	Positive charged surface: 289.893	Negative charged surface: 181.274	Volume: 241.25
Hydrophobic surface: 347.454	Hydrophilic surface: 123.713

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02688139
PUBCHEM-ZINC00473955