MMsINC Database Search


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MMsINC code: MMs03452394

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O1c2c(cccc2)C(O)=C(C2CCCc3c2cccc3)C1=O

InChI:

InChI=1/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.741 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.68636	SlogP: 3.99477	Reactive groups: 0

Topological Properties
Globularity: 0.128441	Sterimol/B1: 2.5068	Sterimol/B2: 3.52468	Sterimol/B3: 4.35591
Sterimol/B4: 7.26185	Sterimol/L: 14.1522

Surface and Volume Properties
Accessible surface: 493.22	Positive charged surface: 291.58	Negative charged surface: 201.641	Volume: 279.25
Hydrophobic surface: 426.272	Hydrophilic surface: 66.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.