MMsINC Database Search


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

MMsINC code: MMs00023786

Type: Neutral
Formula: C₁₇H₂₃NO₄

SMILES:

O(C(=O)C1N(CCC1)C(OCc1ccccc1)=O)C(C)(C)C

InChI:

InChI=1/C17H23NO4/c1-17(2,3)22-15(19)14-10-7-11-18(14)16(20)21-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.609 kcal/mol

Physical Properties
Molecular Weight: 305.374 g/mol	logS: -3.44402	SlogP: 3.3957	Reactive groups: 0

Topological Properties
Globularity: 0.0760905	Sterimol/B1: 2.38461	Sterimol/B2: 3.14852	Sterimol/B3: 4.39372
Sterimol/B4: 8.11078	Sterimol/L: 16.9645

Surface and Volume Properties
Accessible surface: 588.283	Positive charged surface: 405.485	Negative charged surface: 182.798	Volume: 305.125
Hydrophobic surface: 496.798	Hydrophilic surface: 91.485

Pharmacophoric Properties
Hydrogen bond donors: 0	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.