MMsINC Database Search


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MMsINC code: MMs02204861

Type: Neutral
Formula: C₁₇H₁₂O₃

SMILES:

O(CC=C)c1c2c(ccc1)C(=O)c1c(cccc1)C2=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2178 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -4.43161	SlogP: 3.0268	Reactive groups: 0

Topological Properties
Globularity: 0.013998	Sterimol/B1: 2.097	Sterimol/B2: 2.8379	Sterimol/B3: 3.11372
Sterimol/B4: 7.30153	Sterimol/L: 14.8737

Surface and Volume Properties
Accessible surface: 483.677	Positive charged surface: 268.379	Negative charged surface: 215.298	Volume: 252.125
Hydrophobic surface: 358.067	Hydrophilic surface: 125.61

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.