MMsINC Database Search


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MMsINC code: MMs02753413

Type: Neutral
Formula: C₂₃H₂₀O

SMILES:

OCc1c2c(c3c(c1)c(ccc3)-c1ccc(cc1C)C)cccc2

InChI:

InChI=1/C23H20O/c1-15-10-11-18(16(2)12-15)20-8-5-9-22-21-7-4-3-6-19(21)17(14-24)13-23(20)22/h3-13,24H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.681 kcal/mol

Physical Properties
Molecular Weight: 312.412 g/mol	logS: -8.28588	SlogP: 6.03554	Reactive groups: 0

Topological Properties
Globularity: 0.0818411	Sterimol/B1: 3.29498	Sterimol/B2: 4.63854	Sterimol/B3: 4.64216
Sterimol/B4: 6.96204	Sterimol/L: 15.8527

Surface and Volume Properties
Accessible surface: 556.632	Positive charged surface: 326.569	Negative charged surface: 212.259	Volume: 324.5
Hydrophobic surface: 507.238	Hydrophilic surface: 49.394

Pharmacophoric Properties
Hydrogen bond donors: 1	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.