MMsINC Database Search


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MMsINC code: MMs00810834

Type: Ionized
Formula: C₁₂H₂₀NO₃+

SMILES:

O(CC[NH+](C)C)c1c(OC)cccc1OC

InChI:

InChI=1/C12H19NO3/c1-13(2)8-9-16-12-10(14-3)6-5-7-11(12)15-4/h5-7H,8-9H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7199 kcal/mol

Physical Properties
Molecular Weight: 226.296 g/mol	logS: -1.40952	SlogP: 0.2271	Reactive groups: 0

Topological Properties
Globularity: 0.108899	Sterimol/B1: 1.98082	Sterimol/B2: 3.94509	Sterimol/B3: 4.702
Sterimol/B4: 5.31798	Sterimol/L: 12.1339

Surface and Volume Properties
Accessible surface: 448.126	Positive charged surface: 392.763	Negative charged surface: 55.3632	Volume: 240
Hydrophobic surface: 394.934	Hydrophilic surface: 53.192

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

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:

MMs00810833
CHEMBRIDGE-ZINC04912990