MMsINC Database Search


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MMsINC code: MMs01251947

Type: Ionized
Formula: C₁₄H₁₆NO₂-

SMILES:

O=C([O-])CCCCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H17NO2/c16-14(17)9-3-1-2-6-11-10-15-13-8-5-4-7-12(11)13/h4-5,7-8,10,15H,1-3,6,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5517 kcal/mol

Physical Properties
Molecular Weight: 230.287 g/mol	logS: -3.08023	SlogP: 2.02067	Reactive groups: 0

Topological Properties
Globularity: 0.0552666	Sterimol/B1: 2.55228	Sterimol/B2: 3.06398	Sterimol/B3: 4.08074
Sterimol/B4: 6.87142	Sterimol/L: 15.8562

Surface and Volume Properties
Accessible surface: 480.535	Positive charged surface: 289.8	Negative charged surface: 185.533	Volume: 236
Hydrophobic surface: 336.27	Hydrophilic surface: 144.265

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

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Parent related molecule:

MMs01251946
ENAMINE-ZINC02566960