MMsINC Database Search


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MMsINC code: MMs02301360

Type: Ionized
Formula: C₁₃H₁₆NO₂-

SMILES:

O=C([O-])C1(N)CCCC1Cc1ccccc1

InChI:

InChI=1/C13H17NO2/c14-13(12(15)16)8-4-7-11(13)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,16)/p-1/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9717 kcal/mol

Physical Properties
Molecular Weight: 218.276 g/mol	logS: -2.19804	SlogP: 0.47657	Reactive groups: 0

Topological Properties
Globularity: 0.164246	Sterimol/B1: 3.02927	Sterimol/B2: 3.87043	Sterimol/B3: 3.89484
Sterimol/B4: 4.58802	Sterimol/L: 12.3554

Surface and Volume Properties
Accessible surface: 424.246	Positive charged surface: 253.137	Negative charged surface: 171.109	Volume: 222.125
Hydrophobic surface: 314.336	Hydrophilic surface: 109.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02301359
NCID-ZINC01665202