MMsINC Database Search


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

MMsINC code: MMs02869575

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)CCCC)C

InChI:

InChI=1/C13H17NO3/c1-3-4-9-12(15)14-11-8-6-5-7-10(11)13(16)17-2/h5-8H,3-4,9H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5253 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -3.20827	SlogP: 2.6019	Reactive groups: 0

Topological Properties
Globularity: 0.0236087	Sterimol/B1: 2.56046	Sterimol/B2: 3.23118	Sterimol/B3: 4.7606
Sterimol/B4: 5.84505	Sterimol/L: 15.0778

Surface and Volume Properties
Accessible surface: 491.354	Positive charged surface: 353.785	Negative charged surface: 137.569	Volume: 236.25
Hydrophobic surface: 405.149	Hydrophilic surface: 86.205

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.