MMsINC Database Search


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MMsINC code: MMs02303153

Type: Ionized
Formula: C₁₈H₂₂NO₂+

SMILES:

O1CC[NH+](CC1)C(C(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO2/c20-18(16-9-5-2-6-10-16)17(15-7-3-1-4-8-15)19-11-13-21-14-12-19/h1-10,17-18,20H,11-14H2/p+1/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.264 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -3.08878	SlogP: 1.5674	Reactive groups: 0

Topological Properties
Globularity: 0.24811	Sterimol/B1: 3.60683	Sterimol/B2: 3.79228	Sterimol/B3: 4.00659
Sterimol/B4: 6.52972	Sterimol/L: 14.4993

Surface and Volume Properties
Accessible surface: 517.786	Positive charged surface: 356.196	Negative charged surface: 161.59	Volume: 299.125
Hydrophobic surface: 457.25	Hydrophilic surface: 60.536

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

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Parent related molecule:

MMs02303152
NCID-ZINC01667034