MMsINC Database Search


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MMsINC code: MMs00025315

Type: Neutral
Formula: C₂₈H₁₈O₄

SMILES:

O1C(c2c(cccc2)C1=O)(c1c2c(cccc2)c(O)cc1)c1c2c(ccc1)c(O)ccc2

InChI:

InChI=1/C28H18O4/c29-25-14-6-10-18-20(25)11-5-13-22(18)28(23-12-4-3-9-21(23)27(31)32-28)24-15-16-26(30)19-8-2-1-7-17(19)24/h1-16,29-30H/t28-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.724 kcal/mol

Physical Properties
Molecular Weight: 418.448 g/mol	logS: -8.45667	SlogP: 6.178	Reactive groups: 0

Topological Properties
Globularity: 0.203423	Sterimol/B1: 3.01596	Sterimol/B2: 3.49217	Sterimol/B3: 5.48188
Sterimol/B4: 8.83173	Sterimol/L: 14.4379

Surface and Volume Properties
Accessible surface: 622.624	Positive charged surface: 329.586	Negative charged surface: 278.963	Volume: 381.625
Hydrophobic surface: 486.391	Hydrophilic surface: 136.233

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.