MMsINC Database Search


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MMsINC code: MMs01978486

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1c2c(cc(CC)c(O)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C17H14O3/c1-2-11-8-14-13(12-6-4-3-5-7-12)9-17(19)20-16(14)10-15(11)18/h3-10,18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2678 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -4.86223	SlogP: 3.12256	Reactive groups: 0

Topological Properties
Globularity: 0.109467	Sterimol/B1: 2.4948	Sterimol/B2: 2.52671	Sterimol/B3: 4.462
Sterimol/B4: 8.81667	Sterimol/L: 12.2268

Surface and Volume Properties
Accessible surface: 486.859	Positive charged surface: 277.716	Negative charged surface: 209.144	Volume: 258.375
Hydrophobic surface: 360.005	Hydrophilic surface: 126.854

Pharmacophoric Properties
Hydrogen bond donors: 1	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.