MMsINC Database Search


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MMsINC code: MMs00584605

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1c2c(cccc2)C(O)=C(C(CC(=O)C)c2ccccc2)C1=O

InChI:

InChI=1/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5939 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -4.37923	SlogP: 3.6376	Reactive groups: 1

Topological Properties
Globularity: 0.157476	Sterimol/B1: 2.27788	Sterimol/B2: 3.89449	Sterimol/B3: 4.73717
Sterimol/B4: 8.20454	Sterimol/L: 13.6966

Surface and Volume Properties
Accessible surface: 525.011	Positive charged surface: 307.865	Negative charged surface: 217.146	Volume: 290.375
Hydrophobic surface: 430.948	Hydrophilic surface: 94.063

Pharmacophoric Properties
Hydrogen bond donors: 1	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.