MMsINC Database Search


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MMsINC code: MMs02180911

Type: Ionized
Formula: C₁₂H₁₈NO₃+

SMILES:

O(C)c1cc2c(cc1O)C(O)C[NH+](C)C2C

InChI:

InChI=1/C12H17NO3/c1-7-8-5-12(16-3)10(14)4-9(8)11(15)6-13(7)2/h4-5,7,11,14-15H,6H2,1-3H3/p+1/t7-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3681 kcal/mol

Physical Properties
Molecular Weight: 224.28 g/mol	logS: -1.16744	SlogP: 0.2145	Reactive groups: 0

Topological Properties
Globularity: 0.104565	Sterimol/B1: 2.19375	Sterimol/B2: 2.43065	Sterimol/B3: 4.40561
Sterimol/B4: 6.69297	Sterimol/L: 12.6678

Surface and Volume Properties
Accessible surface: 434.311	Positive charged surface: 351.053	Negative charged surface: 83.2574	Volume: 223.375
Hydrophobic surface: 297.095	Hydrophilic surface: 137.216

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

MMs02180910
MDPI-ZINC03847405