MMsINC Database Search


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MMsINC code: MMs03067214

Type: Ionized
Formula: C₂₀H₂₀NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1-c1cc(ccc1C)C)c(cc(c2)C)C

InChI:

InChI=1/C20H21NO2/c1-11-5-6-13(3)15(8-11)20-17(10-18(22)23)16-9-12(2)7-14(4)19(16)21-20/h5-9,21H,10H2,1-4H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0766 kcal/mol

Physical Properties
Molecular Weight: 306.385 g/mol	logS: -5.94351	SlogP: 3.36095	Reactive groups: 0

Topological Properties
Globularity: 0.114597	Sterimol/B1: 2.50567	Sterimol/B2: 4.52809	Sterimol/B3: 5.46458
Sterimol/B4: 6.30056	Sterimol/L: 15.1424

Surface and Volume Properties
Accessible surface: 560.133	Positive charged surface: 320.96	Negative charged surface: 234.554	Volume: 316
Hydrophobic surface: 480.74	Hydrophilic surface: 79.393

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:

MMs03067213
PUBCHEM-ZINC03742258