MMsINC Database Search


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

MMsINC code: MMs01257774

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC(=O)N

InChI:

InChI=1/C14H13NO3/c15-13(16)9-18-14(17)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0036 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -3.98452	SlogP: 1.41077	Reactive groups: 1

Topological Properties
Globularity: 0.0683544	Sterimol/B1: 2.67281	Sterimol/B2: 2.72259	Sterimol/B3: 3.69778
Sterimol/B4: 7.2027	Sterimol/L: 14.5333

Surface and Volume Properties
Accessible surface: 475.062	Positive charged surface: 278.074	Negative charged surface: 188.146	Volume: 230
Hydrophobic surface: 328.304	Hydrophilic surface: 146.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.