MMsINC Database Search


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

MMsINC code: MMs00123912

Type: Ionized
Formula: C₁₇H₁₄NO₃-

SMILES:

O=C(N1Cc2c(CC1C(=O)[O-])cccc2)c1ccccc1

InChI:

InChI=1/C17H15NO3/c19-16(12-6-2-1-3-7-12)18-11-14-9-5-4-8-13(14)10-15(18)17(20)21/h1-9,15H,10-11H2,(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4788 kcal/mol

Physical Properties
Molecular Weight: 280.303 g/mol	logS: -3.63308	SlogP: 1.26997	Reactive groups: 0

Topological Properties
Globularity: 0.137345	Sterimol/B1: 3.60191	Sterimol/B2: 3.84035	Sterimol/B3: 3.993
Sterimol/B4: 7.13279	Sterimol/L: 13.6238

Surface and Volume Properties
Accessible surface: 493.675	Positive charged surface: 255.735	Negative charged surface: 237.94	Volume: 265.5
Hydrophobic surface: 392.608	Hydrophilic surface: 101.067

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00123911
ASINEX-ZINC00358652