MMsINC Database Search


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MMsINC code: MMs00629987

Type: Neutral
Formula: C₂₃H₁₆O₃

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)CC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H16O3/c24-22(19-13-12-16-6-1-2-8-18(16)14-19)15-26-23(25)21-11-5-9-17-7-3-4-10-20(17)21/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.035 kcal/mol

Physical Properties
Molecular Weight: 340.378 g/mol	logS: -7.62162	SlogP: 5.0327	Reactive groups: 0

Topological Properties
Globularity: 0.00174662	Sterimol/B1: 2.24527	Sterimol/B2: 2.50078	Sterimol/B3: 4.37416
Sterimol/B4: 5.60823	Sterimol/L: 19.7797

Surface and Volume Properties
Accessible surface: 607.98	Positive charged surface: 303.073	Negative charged surface: 283.251	Volume: 330.625
Hydrophobic surface: 544.214	Hydrophilic surface: 63.766

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.