MMsINC Database Search


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MMsINC code: MMs02827120

Type: Ionized
Formula: C₁₃H₁₄NO₂-

SMILES:

O=C([O-])c1ccccc1NC1CC2C(C1)C2

InChI:

InChI=1/C13H15NO2/c15-13(16)11-3-1-2-4-12(11)14-10-6-8-5-9(8)7-10/h1-4,8-10,14H,5-7H2,(H,15,16)/p-1/t8-,9+,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2709 kcal/mol

Physical Properties
Molecular Weight: 216.26 g/mol	logS: -2.78029	SlogP: 1.2605	Reactive groups: 0

Topological Properties
Globularity: 0.0769934	Sterimol/B1: 3.00186	Sterimol/B2: 3.4381	Sterimol/B3: 3.72943
Sterimol/B4: 5.91213	Sterimol/L: 13.1026

Surface and Volume Properties
Accessible surface: 422.756	Positive charged surface: 247.148	Negative charged surface: 175.607	Volume: 215.125
Hydrophobic surface: 321.116	Hydrophilic surface: 101.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
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:

MMs02827119
PUBCHEM-ZINC01853543