MMsINC Database Search


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MMsINC code: MMs02684194

Type: Ionized
Formula: C₁₆H₁₆NO₂-

SMILES:

O=C([O-])c1c2CCCCCCc2nc2c1cccc2

InChI:

InChI=1/C16H17NO2/c18-16(19)15-11-7-3-1-2-4-9-13(11)17-14-10-6-5-8-12(14)15/h5-6,8,10H,1-4,7,9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1509 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -4.32252	SlogP: 2.25724	Reactive groups: 0

Topological Properties
Globularity: 0.0956888	Sterimol/B1: 3.23247	Sterimol/B2: 3.55371	Sterimol/B3: 4.43705
Sterimol/B4: 5.11003	Sterimol/L: 13.0148

Surface and Volume Properties
Accessible surface: 456.459	Positive charged surface: 274.787	Negative charged surface: 176.944	Volume: 248.875
Hydrophobic surface: 371.94	Hydrophilic surface: 84.519

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02684193
PUBCHEM-ZINC00442760