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MMsINC code: MMs03349053

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1c2c(cccc2)C(O)=C(c2ccccc2CC)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.748 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -5.21171	SlogP: 3.59427	Reactive groups: 0

Topological Properties
Globularity: 0.164377	Sterimol/B1: 2.37794	Sterimol/B2: 3.55411	Sterimol/B3: 4.67715
Sterimol/B4: 6.89315	Sterimol/L: 14.2785

Surface and Volume Properties
Accessible surface: 474.408	Positive charged surface: 260.457	Negative charged surface: 213.951	Volume: 258.125
Hydrophobic surface: 378.862	Hydrophilic surface: 95.546

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.