MMsINC Database Search


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

MMsINC code: MMs02493959

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

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

InChI:

InChI=1/C12H13NO4/c1-2-17-12(16)10(8-14)13-11(15)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3,(H,13,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0704 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -2.29894	SlogP: 0.547	Reactive groups: 1

Topological Properties
Globularity: 0.0387042	Sterimol/B1: 2.36507	Sterimol/B2: 3.80298	Sterimol/B3: 4.11105
Sterimol/B4: 4.24366	Sterimol/L: 15.64

Surface and Volume Properties
Accessible surface: 469.573	Positive charged surface: 279.377	Negative charged surface: 190.196	Volume: 222.25
Hydrophobic surface: 324.684	Hydrophilic surface: 144.889

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.