MMsINC Database Search


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MMsINC code: MMs02842868

Type: Ionized
Formula: C₁₅H₂₀NO₂+

SMILES:

O(C)c1cc2c(cc1)cccc2C(O)C[NH+](C)C

InChI:

InChI=1/C15H19NO2/c1-16(2)10-15(17)13-6-4-5-11-7-8-12(18-3)9-14(11)13/h4-9,15,17H,10H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0893 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -2.95766	SlogP: 1.1218	Reactive groups: 0

Topological Properties
Globularity: 0.070565	Sterimol/B1: 3.20457	Sterimol/B2: 3.33196	Sterimol/B3: 3.90594
Sterimol/B4: 8.13636	Sterimol/L: 13.5155

Surface and Volume Properties
Accessible surface: 493.8	Positive charged surface: 380.627	Negative charged surface: 102.907	Volume: 259.5
Hydrophobic surface: 400.82	Hydrophilic surface: 92.98

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

Parent related molecule:

MMs02842867
PUBCHEM-ZINC02000575