MMsINC Database Search


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

MMsINC code: MMs00109505

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(C(=O)c1ccc(NCC(=O)c2ccccc2)cc1)C

InChI:

InChI=1/C16H15NO3/c1-20-16(19)13-7-9-14(10-8-13)17-11-15(18)12-5-3-2-4-6-12/h2-10,17H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9954 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.66232	SlogP: 2.768	Reactive groups: 0

Topological Properties
Globularity: 0.00446662	Sterimol/B1: 2.37464	Sterimol/B2: 2.37663	Sterimol/B3: 2.96184
Sterimol/B4: 6.18222	Sterimol/L: 17.6568

Surface and Volume Properties
Accessible surface: 530.016	Positive charged surface: 324.375	Negative charged surface: 205.641	Volume: 266.25
Hydrophobic surface: 437.557	Hydrophilic surface: 92.459

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