MMsINC Database Search


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MMsINC code: MMs00829270

Type: Ionized
Formula: C₁₃H₁₄NO₃-

SMILES:

O=C(N1CCCCC1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C13H15NO3/c15-12(14-8-4-1-5-9-14)10-6-2-3-7-11(10)13(16)17/h2-3,6-7H,1,4-5,8-9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0365 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -2.40902	SlogP: 0.6762	Reactive groups: 0

Topological Properties
Globularity: 0.181185	Sterimol/B1: 2.43712	Sterimol/B2: 3.85969	Sterimol/B3: 4.49578
Sterimol/B4: 6.57018	Sterimol/L: 12.2499

Surface and Volume Properties
Accessible surface: 425.365	Positive charged surface: 261.991	Negative charged surface: 163.374	Volume: 222.625
Hydrophobic surface: 330.594	Hydrophilic surface: 94.771

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:

MMs00829269
CHEMDIV-ZINC00028115