MMsINC Database Search


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MMsINC code: MMs02283993

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O(C(OC(=O)C)c1c2c(cc3c1cccc3)cccc2)C(=O)C

InChI:

InChI=1/C19H16O4/c1-12(20)22-19(23-13(2)21)18-16-9-5-3-7-14(16)11-15-8-4-6-10-17(15)18/h3-11,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.822 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.82599	SlogP: 4.2133	Reactive groups: 0

Topological Properties
Globularity: 0.101092	Sterimol/B1: 2.33888	Sterimol/B2: 2.50736	Sterimol/B3: 4.82149
Sterimol/B4: 9.92739	Sterimol/L: 13.3105

Surface and Volume Properties
Accessible surface: 514.759	Positive charged surface: 266.98	Negative charged surface: 230.36	Volume: 292.875
Hydrophobic surface: 458.315	Hydrophilic surface: 56.444

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.