MMsINC Database Search


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MMsINC code: MMs03070305

Type: Ionized
Formula: C₂₁H₁₆NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1-c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C21H17NO2/c1-13-9-10-19-17(11-13)18(12-20(23)24)21(22-19)16-8-4-6-14-5-2-3-7-15(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)=71.4259 kcal/mol

Physical Properties
Molecular Weight: 314.364 g/mol	logS: -6.71308	SlogP: 3.58889	Reactive groups: 0

Topological Properties
Globularity: 0.0866722	Sterimol/B1: 3.35486	Sterimol/B2: 3.8575	Sterimol/B3: 4.34647
Sterimol/B4: 6.1696	Sterimol/L: 15.3552

Surface and Volume Properties
Accessible surface: 551.431	Positive charged surface: 286.375	Negative charged surface: 250.889	Volume: 312.625
Hydrophobic surface: 459.392	Hydrophilic surface: 92.039

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:

MMs03070304
PUBCHEM-ZINC03752569