MMsINC Database Search


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MMsINC code: MMs02847972

Type: Ionized
Formula: C₁₅H₁₆NO₃+

SMILES:

Oc1ccccc1C1[NH2+]CC(O)c2c1ccc(O)c2

InChI:

InChI=1/C15H15NO3/c17-9-5-6-10-12(7-9)14(19)8-16-15(10)11-3-1-2-4-13(11)18/h1-7,14-19H,8H2/p+1/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7481 kcal/mol

Physical Properties
Molecular Weight: 258.297 g/mol	logS: -2.06485	SlogP: 0.9886	Reactive groups: 0

Topological Properties
Globularity: 0.196668	Sterimol/B1: 2.44288	Sterimol/B2: 3.51158	Sterimol/B3: 5.39562
Sterimol/B4: 6.43324	Sterimol/L: 12.6579

Surface and Volume Properties
Accessible surface: 462.935	Positive charged surface: 309.53	Negative charged surface: 153.405	Volume: 248.875
Hydrophobic surface: 304.966	Hydrophilic surface: 157.969

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02847971
PUBCHEM-ZINC02008977