MMsINC Database Search


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MMsINC code: MMs02277377

Type: Ionized
Formula: C₂₂H₁₇O₃-

SMILES:

O1C2(c3c(cccc3)C1(C(O)C2[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H17O3/c23-19-20(24)22(16-11-5-2-6-12-16)18-14-8-7-13-17(18)21(19,25-22)15-9-3-1-4-10-15/h1-14,19-20,23H/q-1/t19-,20+,21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.368 kcal/mol

Physical Properties
Molecular Weight: 329.375 g/mol	logS: -4.97456	SlogP: 4.0006	Reactive groups: 0

Topological Properties
Globularity: 0.233337	Sterimol/B1: 2.62446	Sterimol/B2: 3.34252	Sterimol/B3: 5.2486
Sterimol/B4: 7.20908	Sterimol/L: 14.7152

Surface and Volume Properties
Accessible surface: 541.01	Positive charged surface: 290.077	Negative charged surface: 250.933	Volume: 320.375
Hydrophobic surface: 488.33	Hydrophilic surface: 52.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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:

MMs02277376
NCID-ZINC01632935