MMsINC Database Search


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MMsINC code: MMs03481394

Type: Neutral
Formula: C₂₂H₁₈O₂

SMILES:

O(C(=O)C1CCCc2c1c1c3c4c(cc1)cccc4ccc3c2)C

InChI:

InChI=1/C22H18O2/c1-24-22(23)18-7-3-6-15-12-16-9-8-13-4-2-5-14-10-11-17(20(15)18)21(16)19(13)14/h2,4-5,8-12,18H,3,6-7H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.085 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -8.00209	SlogP: 5.17687	Reactive groups: 0

Topological Properties
Globularity: 0.0426258	Sterimol/B1: 2.33091	Sterimol/B2: 2.583	Sterimol/B3: 3.72957
Sterimol/B4: 9.15221	Sterimol/L: 13.4165

Surface and Volume Properties
Accessible surface: 524.117	Positive charged surface: 320.34	Negative charged surface: 172.429	Volume: 306
Hydrophobic surface: 496.849	Hydrophilic surface: 27.268

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.