MMsINC Database Search


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MMsINC code: MMs03353855

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)COC(=O)\C=C\C=C\C

InChI:

InChI=1/C17H16O5/c1-3-4-5-6-16(18)21-11-12-9-17(19)22-15-10-13(20-2)7-8-14(12)15/h3-10H,11H2,1-2H3/b4-3+,6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0428 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -5.19849	SlogP: 2.6731	Reactive groups: 0

Topological Properties
Globularity: 0.00490944	Sterimol/B1: 2.37741	Sterimol/B2: 2.39035	Sterimol/B3: 3.4237
Sterimol/B4: 6.45484	Sterimol/L: 20.1591

Surface and Volume Properties
Accessible surface: 573.228	Positive charged surface: 340.849	Negative charged surface: 232.379	Volume: 285.625
Hydrophobic surface: 439.061	Hydrophilic surface: 134.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.