MMsINC Database Search


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MMsINC code: MMs00258687

Type: Ionized
Formula: C₁₃H₂₀NO₃+

SMILES:

o1cccc1\C=C\C(OCC[NH+](C(C)C)C)=O

InChI:

InChI=1/C13H19NO3/c1-11(2)14(3)8-10-17-13(15)7-6-12-5-4-9-16-12/h4-7,9,11H,8,10H2,1-3H3/p+1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7683 kcal/mol

Physical Properties
Molecular Weight: 238.307 g/mol	logS: -2.55192	SlogP: 0.7591	Reactive groups: 0

Topological Properties
Globularity: 0.0873568	Sterimol/B1: 2.33028	Sterimol/B2: 2.52867	Sterimol/B3: 5.40639
Sterimol/B4: 6.16943	Sterimol/L: 15.6429

Surface and Volume Properties
Accessible surface: 513.065	Positive charged surface: 337.807	Negative charged surface: 175.258	Volume: 253.25
Hydrophobic surface: 403.601	Hydrophilic surface: 109.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00258686
ASINEX-ZINC01822688