MMsINC Database Search


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MMsINC code: MMs03547010

Type: Neutral
Formula: C₂₂H₁₄O₂

SMILES:

Oc1c2c(ccc1O)cc1c(c3c(c4c1cccc4)cccc3)c2

InChI:

InChI=1/C22H14O2/c23-21-10-9-13-11-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)20(19)12-18(13)22(21)24/h1-12,23-24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.914 kcal/mol

Physical Properties
Molecular Weight: 310.352 g/mol	logS: -8.1725	SlogP: 5.7106	Reactive groups: 0

Topological Properties
Globularity: 0.00288971	Sterimol/B1: 2.097	Sterimol/B2: 2.3234	Sterimol/B3: 3.37515
Sterimol/B4: 8.73083	Sterimol/L: 14.3273

Surface and Volume Properties
Accessible surface: 525.358	Positive charged surface: 244.579	Negative charged surface: 236.494	Volume: 296.375
Hydrophobic surface: 433.769	Hydrophilic surface: 91.589

Pharmacophoric Properties
Hydrogen bond donors: 2	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.