MMsINC Database Search


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

MMsINC code: MMs03034614

Type: Ionized
Formula: C₁₈H₃₀NO₂+

SMILES:

Oc1cc(ccc1)C(O)C[NH2+]C(CCC1CCCCC1)C

InChI:

InChI=1/C18H29NO2/c1-14(10-11-15-6-3-2-4-7-15)19-13-18(21)16-8-5-9-17(20)12-16/h5,8-9,12,14-15,18-21H,2-4,6-7,10-11,13H2,1H3/p+1/t14-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5069 kcal/mol

Physical Properties
Molecular Weight: 292.443 g/mol	logS: -4.38197	SlogP: 2.8335	Reactive groups: 0

Topological Properties
Globularity: 0.051982	Sterimol/B1: 2.03549	Sterimol/B2: 3.55206	Sterimol/B3: 3.76962
Sterimol/B4: 7.94031	Sterimol/L: 18.5314

Surface and Volume Properties
Accessible surface: 597.252	Positive charged surface: 455.135	Negative charged surface: 142.117	Volume: 319.375
Hydrophobic surface: 483.361	Hydrophilic surface: 113.891

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03034613
PUBCHEM-ZINC03652792