MMsINC Database Search


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MMsINC code: MMs01899987

Type: Ionized
Formula: C₁₄H₂₀NO₂+

SMILES:

OC1(CC[NH+](CC1C)C)C(=O)c1ccccc1

InChI:

InChI=1/C14H19NO2/c1-11-10-15(2)9-8-14(11,17)13(16)12-6-4-3-5-7-12/h3-7,11,17H,8-10H2,1-2H3/p+1/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9489 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -2.1149	SlogP: 0.1549	Reactive groups: 0

Topological Properties
Globularity: 0.121916	Sterimol/B1: 2.26063	Sterimol/B2: 2.60197	Sterimol/B3: 4.35216
Sterimol/B4: 6.38907	Sterimol/L: 13.8579

Surface and Volume Properties
Accessible surface: 452.98	Positive charged surface: 331.048	Negative charged surface: 121.932	Volume: 245.625
Hydrophobic surface: 352.866	Hydrophilic surface: 100.114

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01899986
IBS-ZINC04836860