MMsINC Database Search


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

MMsINC code: MMs00712459

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)c1ccccc1)C(O)=O

InChI:

InChI=1/C16H15NO4/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12/h1-9,14,18H,10H2,(H,17,19)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4689 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -2.99427	SlogP: 1.81787	Reactive groups: 0

Topological Properties
Globularity: 0.140261	Sterimol/B1: 3.38033	Sterimol/B2: 3.96228	Sterimol/B3: 4.17792
Sterimol/B4: 7.91979	Sterimol/L: 12.9649

Surface and Volume Properties
Accessible surface: 519.449	Positive charged surface: 283.451	Negative charged surface: 235.999	Volume: 267.625
Hydrophobic surface: 351.3	Hydrophilic surface: 168.149

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00712460
CHEMBRIDGE-ZINC02574744