MMsINC Database Search


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

MMsINC code: MMs02890729

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(Cc1ccccc1)C(=O)NC(C(OC)=O)C

InChI:

InChI=1/C12H15NO4/c1-9(11(14)16-2)13-12(15)17-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7054 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -2.34321	SlogP: 1.7407	Reactive groups: 0

Topological Properties
Globularity: 0.0522947	Sterimol/B1: 2.21976	Sterimol/B2: 3.14927	Sterimol/B3: 3.70813
Sterimol/B4: 5.7979	Sterimol/L: 16.5572

Surface and Volume Properties
Accessible surface: 492.946	Positive charged surface: 328.943	Negative charged surface: 164.002	Volume: 228.625
Hydrophobic surface: 374.237	Hydrophilic surface: 118.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.