MMsINC Database Search


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

CHEMDIV-ZINC00215316

MMsINC code: MMs00841649

Type: Ionized
Formula: C₁₉H₂₂NO₃-

SMILES:

O=C(N1CCC(=CC1)c1ccccc1)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C19H23NO3/c21-18(16-8-4-5-9-17(16)19(22)23)20-12-10-15(11-13-20)14-6-2-1-3-7-14/h1-3,6-7,10,16-17H,4-5,8-9,11-13H2,(H,22,23)/p-1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8383 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 312.389 g/mol	logS: -3.32326	SlogP: 1.8586	Reactive groups: 0

Topological Properties
Globularity: 0.090898	Sterimol/B1: 3.33445	Sterimol/B2: 3.40183	Sterimol/B3: 4.65808
Sterimol/B4: 5.94539	Sterimol/L: 16.0806

Surface and Volume Properties
Accessible surface: 547.263	Positive charged surface: 355.452	Negative charged surface: 191.811	Volume: 312.125
Hydrophobic surface: 444.076	Hydrophilic surface: 103.187

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:

MMs00841648
CHEMDIV-ZINC00215316