MMsINC Database Search


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

MMsINC code: MMs00483101

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(Cc1ccccc1)C(=O)NC(CCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C18H19NO4/c20-17(21)16(12-11-14-7-3-1-4-8-14)19-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4422 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -3.89526	SlogP: 1.93047	Reactive groups: 0

Topological Properties
Globularity: 0.0618729	Sterimol/B1: 2.41933	Sterimol/B2: 3.0965	Sterimol/B3: 4.18152
Sterimol/B4: 8.4791	Sterimol/L: 17.3633

Surface and Volume Properties
Accessible surface: 597.137	Positive charged surface: 325.145	Negative charged surface: 271.992	Volume: 305.75
Hydrophobic surface: 463.4	Hydrophilic surface: 133.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00483100
BACHEM-ZINC02391140