MMsINC Database Search


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MMsINC code: MMs02328089

Type: Neutral
Formula: C₂₂H₁₈O₂

SMILES:

O(C(=O)c1c2c(c3c(c1)c(c1c(cccc1)c3C)C)cccc2)C

InChI:

InChI=1/C22H18O2/c1-13-15-8-4-5-9-16(15)14(2)21-18-11-7-6-10-17(18)20(12-19(13)21)22(23)24-3/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.786 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -8.34809	SlogP: 5.54964	Reactive groups: 0

Topological Properties
Globularity: 0.0305701	Sterimol/B1: 2.14936	Sterimol/B2: 2.55826	Sterimol/B3: 3.83676
Sterimol/B4: 9.42362	Sterimol/L: 14.8849

Surface and Volume Properties
Accessible surface: 541.67	Positive charged surface: 317.128	Negative charged surface: 197.195	Volume: 312.875
Hydrophobic surface: 511.263	Hydrophilic surface: 30.407

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

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Ions/Tautomers related molecules: no related molecules available.