MMsINC Database Search


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

MMsINC code: MMs03029304

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CCN(C1)CC

InChI:

InChI=1/C20H23NO3/c1-2-21-14-13-18(15-21)24-19(22)20(23,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18,23H,2,13-15H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.651 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -3.90768	SlogP: 2.8714	Reactive groups: 0

Topological Properties
Globularity: 0.0992831	Sterimol/B1: 3.71088	Sterimol/B2: 4.10937	Sterimol/B3: 5.17025
Sterimol/B4: 6.34372	Sterimol/L: 15.9577

Surface and Volume Properties
Accessible surface: 598.062	Positive charged surface: 393.374	Negative charged surface: 204.688	Volume: 327.75
Hydrophobic surface: 533.58	Hydrophilic surface: 64.482

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03029305
PUBCHEM-ZINC03635100