MMsINC Database Search


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MMsINC code: MMs02740405

Type: Ionized
Formula: C₁₆H₁₆NO₂-

SMILES:

O=C([O-])c1c2CCCCCc2nc2c1cc(cc2)C

InChI:

InChI=1/C16H17NO2/c1-10-7-8-14-12(9-10)15(16(18)19)11-5-3-2-4-6-13(11)17-14/h7-9H,2-6H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9275 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -4.28122	SlogP: 2.17556	Reactive groups: 0

Topological Properties
Globularity: 0.0439946	Sterimol/B1: 3.09728	Sterimol/B2: 3.27976	Sterimol/B3: 4.60139
Sterimol/B4: 4.93891	Sterimol/L: 14.0242

Surface and Volume Properties
Accessible surface: 470.064	Positive charged surface: 279.927	Negative charged surface: 184.826	Volume: 253
Hydrophobic surface: 384.259	Hydrophilic surface: 85.805

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:

MMs02740404
PUBCHEM-ZINC00874147