MMsINC Database Search


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

MMsINC code: MMs02279447

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC(NC=O)C(=O)[O-]

InChI:

InChI=1/C17H17NO4/c19-12-18-16(17(20)21)10-13-6-8-15(9-7-13)22-11-14-4-2-1-3-5-14/h1-9,12,16H,10-11H2,(H,18,19)(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)=63.4305 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.56333	SlogP: 0.93897	Reactive groups: 0

Topological Properties
Globularity: 0.0339587	Sterimol/B1: 3.07126	Sterimol/B2: 3.33577	Sterimol/B3: 3.72294
Sterimol/B4: 4.80208	Sterimol/L: 17.5168

Surface and Volume Properties
Accessible surface: 545.309	Positive charged surface: 311.62	Negative charged surface: 233.689	Volume: 287.75
Hydrophobic surface: 394.191	Hydrophilic surface: 151.118

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02279446
NCID-ZINC01635779