MMsINC Database Search


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MMsINC code: MMs03422693

Type: Neutral
Formula: C₂₂H₁₆O₂

SMILES:

O(CC)c1c2c3c4c(ccc3c3c1cccc3)c(O)ccc4cc2

InChI:

InChI=1/C22H16O2/c1-2-24-22-16-6-4-3-5-14(16)15-10-11-17-19(23)12-8-13-7-9-18(22)21(15)20(13)17/h3-12,23H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.266 kcal/mol

Physical Properties
Molecular Weight: 312.368 g/mol	logS: -8.36354	SlogP: 5.8415	Reactive groups: 0

Topological Properties
Globularity: 0.018165	Sterimol/B1: 2.4867	Sterimol/B2: 2.50582	Sterimol/B3: 2.73439
Sterimol/B4: 9.00169	Sterimol/L: 13.9062

Surface and Volume Properties
Accessible surface: 523.377	Positive charged surface: 277.627	Negative charged surface: 204.413	Volume: 303.5
Hydrophobic surface: 448.644	Hydrophilic surface: 74.733

Pharmacophoric Properties
Hydrogen bond donors: 1	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.