MMsINC Database Search


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

MMsINC code: MMs03387036

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

O(C)c1ccc(cc1)\C=C/C(=O)NCC(OCC)=O

InChI:

InChI=1/C14H17NO4/c1-3-19-14(17)10-15-13(16)9-6-11-4-7-12(18-2)8-5-11/h4-9H,3,10H2,1-2H3,(H,15,16)/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2043 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -2.82259	SlogP: 1.3877	Reactive groups: 1

Topological Properties
Globularity: 0.0330087	Sterimol/B1: 2.81035	Sterimol/B2: 3.30371	Sterimol/B3: 3.88743
Sterimol/B4: 6.75473	Sterimol/L: 16.0701

Surface and Volume Properties
Accessible surface: 532.478	Positive charged surface: 377.245	Negative charged surface: 155.233	Volume: 255.25
Hydrophobic surface: 417.056	Hydrophilic surface: 115.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.