MMsINC Database Search


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MMsINC code: MMs02181440

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

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

InChI:

InChI=1/C18H16O3/c1-13(19)16(18(21)15-10-6-3-7-11-15)12-17(20)14-8-4-2-5-9-14/h2-11,16H,12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3098 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -3.76615	SlogP: 3.3475	Reactive groups: 0

Topological Properties
Globularity: 0.0803238	Sterimol/B1: 2.34962	Sterimol/B2: 3.00827	Sterimol/B3: 3.90183
Sterimol/B4: 8.132	Sterimol/L: 15.5362

Surface and Volume Properties
Accessible surface: 519.346	Positive charged surface: 264.06	Negative charged surface: 255.286	Volume: 279.375
Hydrophobic surface: 447.861	Hydrophilic surface: 71.485

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.