MMsINC Database Search


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MMsINC code: MMs02509460

Type: Neutral
Formula: C₂₁H₁₆O₅

SMILES:

O(C)c1c2c(ccc1\C=C\C=C\C(OC)=O)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C21H16O5/c1-25-17(22)10-6-3-7-13-11-12-16-18(21(13)26-2)20(24)15-9-5-4-8-14(15)19(16)23/h3-12H,1-2H3/b7-3+,10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.292 kcal/mol

Physical Properties
Molecular Weight: 348.354 g/mol	logS: -5.6422	SlogP: 3.213	Reactive groups: 0

Topological Properties
Globularity: 0.00804447	Sterimol/B1: 2.13465	Sterimol/B2: 2.5236	Sterimol/B3: 3.27428
Sterimol/B4: 7.6532	Sterimol/L: 20.6123

Surface and Volume Properties
Accessible surface: 609.348	Positive charged surface: 366.586	Negative charged surface: 242.761	Volume: 326.25
Hydrophobic surface: 493.858	Hydrophilic surface: 115.49

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.