MMsINC Database Search


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

MMsINC code: MMs00000859

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O(c1cc(ccc1)C(N)C(O)=O)c1ccccc1

InChI:

InChI=1/C14H13NO3/c15-13(14(16)17)10-5-4-8-12(9-10)18-11-6-2-1-3-7-11/h1-9,13H,15H2,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8984 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -2.82835	SlogP: 2.6588	Reactive groups: 0

Topological Properties
Globularity: 0.119484	Sterimol/B1: 3.03401	Sterimol/B2: 3.82357	Sterimol/B3: 3.87327
Sterimol/B4: 5.37579	Sterimol/L: 13.5096

Surface and Volume Properties
Accessible surface: 463.534	Positive charged surface: 265.864	Negative charged surface: 197.67	Volume: 230.875
Hydrophobic surface: 322.7	Hydrophilic surface: 140.834

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00000860
ACDBLOCKS-ZINC02582459