MMsINC Database Search


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MMsINC code: MMs02236686

Type: Ionized
Formula: C₁₅H₂₂NO₃+

SMILES:

O1CCOC12CC([NH2+]CC2)CC(O)c1ccccc1

InChI:

InChI=1/C15H21NO3/c17-14(12-4-2-1-3-5-12)10-13-11-15(6-7-16-13)18-8-9-19-15/h1-5,13-14,16-17H,6-11H2/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8096 kcal/mol

Physical Properties
Molecular Weight: 264.345 g/mol	logS: -2.14268	SlogP: 0.6745	Reactive groups: 0

Topological Properties
Globularity: 0.172473	Sterimol/B1: 2.57876	Sterimol/B2: 3.38166	Sterimol/B3: 4.29977
Sterimol/B4: 6.06433	Sterimol/L: 13.2272

Surface and Volume Properties
Accessible surface: 492.382	Positive charged surface: 381.789	Negative charged surface: 110.593	Volume: 265
Hydrophobic surface: 421.659	Hydrophilic surface: 70.723

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

Parent related molecule:

MMs02236685
NCID-ZINC01578710