MMsINC Database Search


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MMsINC code: MMs00607004

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O(CC(=O)c1ccccc1)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C17H14O3/c18-16(15-9-5-2-6-10-15)13-20-17(19)12-11-14-7-3-1-4-8-14/h1-12H,13H2/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0293 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -4.37168	SlogP: 3.1259	Reactive groups: 0

Topological Properties
Globularity: 0.00188943	Sterimol/B1: 2.37231	Sterimol/B2: 2.37678	Sterimol/B3: 3.419
Sterimol/B4: 4.43581	Sterimol/L: 18.9082

Surface and Volume Properties
Accessible surface: 541.198	Positive charged surface: 272.496	Negative charged surface: 268.702	Volume: 264.375
Hydrophobic surface: 457.618	Hydrophilic surface: 83.58

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.