MMsINC Database Search


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MMsINC code: MMs02335760

Type: Ionized
Formula: C₁₄H₁₄NO₂-

SMILES:

O=C([O-])Cc1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C14H15NO2/c16-14(17)8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)15-13/h5-7,15H,1-4,8H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8309 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -3.05491	SlogP: 1.33901	Reactive groups: 0

Topological Properties
Globularity: 0.050025	Sterimol/B1: 2.61323	Sterimol/B2: 3.31081	Sterimol/B3: 3.50968
Sterimol/B4: 5.66868	Sterimol/L: 13.4989

Surface and Volume Properties
Accessible surface: 442.735	Positive charged surface: 284.752	Negative charged surface: 152.337	Volume: 221.5
Hydrophobic surface: 324.842	Hydrophilic surface: 117.893

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:

MMs02335759
NCID-ZINC01707581