MMsINC Database Search


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MMsINC code: MMs03225492

Type: Neutral
Formula: C₁₇H₁₂O₃

SMILES:

Oc1c2c(ccc1CC=C)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C17H12O3/c1-2-5-10-8-9-13-14(15(10)18)17(20)12-7-4-3-6-11(12)16(13)19/h2-4,6-9,18H,1,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.083 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -4.68121	SlogP: 2.89607	Reactive groups: 0

Topological Properties
Globularity: 0.0315601	Sterimol/B1: 2.43681	Sterimol/B2: 3.87584	Sterimol/B3: 3.95171
Sterimol/B4: 4.75556	Sterimol/L: 15.1725

Surface and Volume Properties
Accessible surface: 466.114	Positive charged surface: 261.281	Negative charged surface: 204.833	Volume: 252.25
Hydrophobic surface: 324.47	Hydrophilic surface: 141.644

Pharmacophoric Properties
Hydrogen bond donors: 1	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.