MMsINC Database Search


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MMsINC code: MMs03057146

Type: Ionized
Formula: C₁₆H₁₈NO₃+

SMILES:

O(C)c1cc(ccc1)C1[NH2+]CCc2c1cc(O)c(O)c2

InChI:

InChI=1/C16H17NO3/c1-20-12-4-2-3-11(7-12)16-13-9-15(19)14(18)8-10(13)5-6-17-16/h2-4,7-9,16-19H,5-6H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4776 kcal/mol

Physical Properties
Molecular Weight: 272.324 g/mol	logS: -2.37924	SlogP: 1.41077	Reactive groups: 0

Topological Properties
Globularity: 0.10953	Sterimol/B1: 2.65854	Sterimol/B2: 5.00127	Sterimol/B3: 5.14609
Sterimol/B4: 5.7469	Sterimol/L: 14.2051

Surface and Volume Properties
Accessible surface: 496.082	Positive charged surface: 367.105	Negative charged surface: 128.977	Volume: 266.875
Hydrophobic surface: 364.44	Hydrophilic surface: 131.642

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03057145
PUBCHEM-ZINC03723099