MMsINC Database Search


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MMsINC code: MMs02579402

Type: Neutral
Formula: C₂₇H₁₈O₄

SMILES:

O1c2c(cccc2)C(=O)C(OCC(=O)c2cc3c(cc2)cccc3)=C1c1ccccc1

InChI:

InChI=1/C27H18O4/c28-23(21-15-14-18-8-4-5-11-20(18)16-21)17-30-27-25(29)22-12-6-7-13-24(22)31-26(27)19-9-2-1-3-10-19/h1-16H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.717 kcal/mol

Physical Properties
Molecular Weight: 406.437 g/mol	logS: -8.61203	SlogP: 5.6832	Reactive groups: 1

Topological Properties
Globularity: 0.076369	Sterimol/B1: 2.43873	Sterimol/B2: 3.57434	Sterimol/B3: 4.31642
Sterimol/B4: 9.8854	Sterimol/L: 19.1896

Surface and Volume Properties
Accessible surface: 688.237	Positive charged surface: 358.705	Negative charged surface: 317.922	Volume: 387.125
Hydrophobic surface: 622.484	Hydrophilic surface: 65.753

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.