MMsINC Database Search


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MMsINC code: MMs02321470

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O(CC)c1ccccc1C(O)C1=CC(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C19H16O4/c1-2-23-17-10-6-5-9-14(17)19(22)15-11-16(20)12-7-3-4-8-13(12)18(15)21/h3-11,19,22H,2H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2172 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -4.6019	SlogP: 3.2198	Reactive groups: 1

Topological Properties
Globularity: 0.14602	Sterimol/B1: 2.0419	Sterimol/B2: 3.36037	Sterimol/B3: 4.78987
Sterimol/B4: 8.79175	Sterimol/L: 13.4075

Surface and Volume Properties
Accessible surface: 530.366	Positive charged surface: 299.405	Negative charged surface: 230.961	Volume: 293.75
Hydrophobic surface: 410.763	Hydrophilic surface: 119.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.