MMsINC Database Search


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MMsINC code: MMs03069068

Type: Ionized
Formula: C₁₄H₁₆NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1C)c(ccc2)C(C)C

InChI:

InChI=1/C14H17NO2/c1-8(2)10-5-4-6-11-12(7-13(16)17)9(3)15-14(10)11/h4-6,8,15H,7H2,1-3H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0783 kcal/mol

Physical Properties
Molecular Weight: 230.287 g/mol	logS: -3.4704	SlogP: 1.89209	Reactive groups: 0

Topological Properties
Globularity: 0.103323	Sterimol/B1: 2.37345	Sterimol/B2: 3.40896	Sterimol/B3: 3.87101
Sterimol/B4: 7.72004	Sterimol/L: 12.2941

Surface and Volume Properties
Accessible surface: 453.651	Positive charged surface: 263.337	Negative charged surface: 185.595	Volume: 234
Hydrophobic surface: 317.897	Hydrophilic surface: 135.754

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

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:

MMs03069067
PUBCHEM-ZINC03748623