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MMsINC code: MMs03756118

Type: Ionized
Formula: C₁₁H₁₅N₂O₂+

SMILES:

OC(O)C([NH3+])Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H14N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,11,13-15H,5,12H2/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3357 kcal/mol

Physical Properties
Molecular Weight: 207.253 g/mol	logS: -0.85243	SlogP: -0.36843	Reactive groups: 0

Topological Properties
Globularity: 0.0992104	Sterimol/B1: 2.56757	Sterimol/B2: 3.1495	Sterimol/B3: 3.39648
Sterimol/B4: 6.60055	Sterimol/L: 12.5253

Surface and Volume Properties
Accessible surface: 415.713	Positive charged surface: 282.246	Negative charged surface: 130.023	Volume: 204.625
Hydrophobic surface: 232.21	Hydrophilic surface: 183.503

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

MMs03756117
PUBCHEM-ZINC06476442