MMsINC Database Search


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

MMsINC code: MMs00095391

Type: Ionized
Formula: C₁₅H₁₈NO₄-

SMILES:

O(C(C)C)c1ccccc1C(=O)N1CCCC1C(=O)[O-]

InChI:

InChI=1/C15H19NO4/c1-10(2)20-13-8-4-3-6-11(13)14(17)16-9-5-7-12(16)15(18)19/h3-4,6,8,10,12H,5,7,9H2,1-2H3,(H,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8269 kcal/mol

Physical Properties
Molecular Weight: 276.312 g/mol	logS: -2.93849	SlogP: 0.8283	Reactive groups: 0

Topological Properties
Globularity: 0.189375	Sterimol/B1: 2.25133	Sterimol/B2: 3.14296	Sterimol/B3: 5.21137
Sterimol/B4: 8.13362	Sterimol/L: 12.5451

Surface and Volume Properties
Accessible surface: 502.753	Positive charged surface: 308.564	Negative charged surface: 194.189	Volume: 267.75
Hydrophobic surface: 368.902	Hydrophilic surface: 133.851

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

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:

MMs00095390
ASINEX-ZINC00234129