MMsINC Database Search


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

MMsINC code: MMs01073951

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)[O-])c1cc(C)c(cc1)C

InChI:

InChI=1/C17H17NO4/c1-11-6-7-15(8-12(11)2)22-10-16(19)18-14-5-3-4-13(9-14)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.194 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.60938	SlogP: 1.68444	Reactive groups: 0

Topological Properties
Globularity: 0.00537673	Sterimol/B1: 2.38435	Sterimol/B2: 2.38711	Sterimol/B3: 3.25856
Sterimol/B4: 5.93261	Sterimol/L: 18.0817

Surface and Volume Properties
Accessible surface: 563.078	Positive charged surface: 297.605	Negative charged surface: 265.473	Volume: 287.75
Hydrophobic surface: 417.972	Hydrophilic surface: 145.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01073950
CHEMSTAR-ZINC00240949