MMsINC Database Search


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MMsINC code: MMs03070263

Type: Ionized
Formula: C₂₁H₁₆NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1-c1c3c(ccc1)cccc3)c(ccc2)C

InChI:

InChI=1/C21H17NO2/c1-13-6-4-10-17-18(12-19(23)24)21(22-20(13)17)16-11-5-8-14-7-2-3-9-15(14)16/h2-11,22H,12H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4926 kcal/mol

Physical Properties
Molecular Weight: 314.364 g/mol	logS: -6.39963	SlogP: 3.58889	Reactive groups: 0

Topological Properties
Globularity: 0.13242	Sterimol/B1: 2.31143	Sterimol/B2: 2.46298	Sterimol/B3: 5.00388
Sterimol/B4: 8.81266	Sterimol/L: 14.3287

Surface and Volume Properties
Accessible surface: 546.555	Positive charged surface: 280.922	Negative charged surface: 252.226	Volume: 311.375
Hydrophobic surface: 464.462	Hydrophilic surface: 82.093

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:

MMs03070262
PUBCHEM-ZINC03752511