MMsINC Database Search


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MMsINC code: MMs00814487

Type: Neutral
Formula: C₂₁H₁₂O₅

SMILES:

o1c(ccc1C=C1C(=O)c2c(cccc2)C1=O)-c1cc(ccc1)C(O)=O

InChI:

InChI=1/C21H12O5/c22-19-15-6-1-2-7-16(15)20(23)17(19)11-14-8-9-18(26-14)12-4-3-5-13(10-12)21(24)25/h1-11H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6071 kcal/mol

Physical Properties
Molecular Weight: 344.322 g/mol	logS: -6.543	SlogP: 4.1074	Reactive groups: 1

Topological Properties
Globularity: 0.00196599	Sterimol/B1: 2.22747	Sterimol/B2: 2.39449	Sterimol/B3: 4.4372
Sterimol/B4: 7.96811	Sterimol/L: 15.8958

Surface and Volume Properties
Accessible surface: 563.582	Positive charged surface: 295.553	Negative charged surface: 268.03	Volume: 310.375
Hydrophobic surface: 407.972	Hydrophilic surface: 155.61

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00814488
CHEMBRIDGE-ZINC04954121