MMsINC Database Search


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MMsINC code: MMs00107024

Type: Ionized
Formula: C₁₆H₁₈NO₃-

SMILES:

O=C(N1CCc2c1cccc2)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C16H19NO3/c18-15(12-6-2-3-7-13(12)16(19)20)17-10-9-11-5-1-4-8-14(11)17/h1,4-5,8,12-13H,2-3,6-7,9-10H2,(H,19,20)/p-1/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3159 kcal/mol

Physical Properties
Molecular Weight: 272.324 g/mol	logS: -3.01692	SlogP: 1.13197	Reactive groups: 0

Topological Properties
Globularity: 0.160528	Sterimol/B1: 3.453	Sterimol/B2: 4.11822	Sterimol/B3: 5.17971
Sterimol/B4: 5.32166	Sterimol/L: 13.5331

Surface and Volume Properties
Accessible surface: 483.204	Positive charged surface: 310.152	Negative charged surface: 173.052	Volume: 263.5
Hydrophobic surface: 401.223	Hydrophilic surface: 81.981

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

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:

MMs00107023
ASINEX-ZINC00280288