MMsINC Database Search


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

MMsINC code: MMs03168894

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O(C(=O)c1ccccc1O)C1CC2N(C(C1)CC2)C

InChI:

InChI=1/C15H19NO3/c1-16-10-6-7-11(16)9-12(8-10)19-15(18)13-4-2-3-5-14(13)17/h2-5,10-12,17H,6-9H2,1H3/t10-,11+,12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3323 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.40731	SlogP: 2.1742	Reactive groups: 0

Topological Properties
Globularity: 0.0710413	Sterimol/B1: 2.95708	Sterimol/B2: 3.4049	Sterimol/B3: 4.10537
Sterimol/B4: 4.88485	Sterimol/L: 15.1323

Surface and Volume Properties
Accessible surface: 487.9	Positive charged surface: 352.21	Negative charged surface: 135.69	Volume: 257.125
Hydrophobic surface: 420.168	Hydrophilic surface: 67.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03168895
PUBCHEM-ZINC04773087