MMsINC Database Search


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MMsINC code: MMs02563608

Type: Neutral
Formula: C₂₇H₂₀O₃

SMILES:

O1c2c(cccc2)C(=O)C(OCc2c3c(ccc2)cccc3)=C1c1ccc(cc1)C

InChI:

InChI=1/C27H20O3/c1-18-13-15-20(16-14-18)26-27(25(28)23-11-4-5-12-24(23)30-26)29-17-21-9-6-8-19-7-2-3-10-22(19)21/h2-16H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.228 kcal/mol

Physical Properties
Molecular Weight: 392.454 g/mol	logS: -8.7546	SlogP: 6.57532	Reactive groups: 1

Topological Properties
Globularity: 0.14191	Sterimol/B1: 2.3718	Sterimol/B2: 4.43211	Sterimol/B3: 5.20594
Sterimol/B4: 10.2833	Sterimol/L: 16.9699

Surface and Volume Properties
Accessible surface: 671.918	Positive charged surface: 362.669	Negative charged surface: 296.186	Volume: 386.5
Hydrophobic surface: 636.813	Hydrophilic surface: 35.105

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: 0

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Ions/Tautomers related molecules: no related molecules available.