MMsINC Database Search


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

MMsINC code: MMs02383452

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

O=C1C(CN(CCc2ccccc2)C1=O)C(OCC)=O

InChI:

InChI=1/C15H17NO4/c1-2-20-15(19)12-10-16(14(18)13(12)17)9-8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9576 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -2.45854	SlogP: 0.81967	Reactive groups: 0

Topological Properties
Globularity: 0.0644676	Sterimol/B1: 2.22433	Sterimol/B2: 3.35769	Sterimol/B3: 4.97221
Sterimol/B4: 5.09805	Sterimol/L: 17.2926

Surface and Volume Properties
Accessible surface: 527.682	Positive charged surface: 329.939	Negative charged surface: 197.742	Volume: 264.375
Hydrophobic surface: 391.344	Hydrophilic surface: 136.338

Pharmacophoric Properties
Hydrogen bond donors: 0	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.