MMsINC Database Search


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MMsINC code: MMs03246956

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O1c2c(C=CC1=O)c(c1c(occ1)c2OC)C(C=C)(C)C

InChI:

InChI=1/C17H16O4/c1-5-17(2,3)13-10-6-7-12(18)21-15(10)16(19-4)14-11(13)8-9-20-14/h5-9H,1H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -6.76876	SlogP: 3.8372	Reactive groups: 0

Topological Properties
Globularity: 0.157006	Sterimol/B1: 3.64976	Sterimol/B2: 4.50124	Sterimol/B3: 4.95161
Sterimol/B4: 7.0884	Sterimol/L: 12.1289

Surface and Volume Properties
Accessible surface: 479.57	Positive charged surface: 280.935	Negative charged surface: 193.79	Volume: 266.375
Hydrophobic surface: 334.496	Hydrophilic surface: 145.074

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.