MMsINC Database Search


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MMsINC code: MMs02286229

Type: Neutral
Formula: C₂₂H₂₀O

SMILES:

O=C/1c2c(C\C\1=C/c1cc3CCCc3cc1)cc1CCCc1c2

InChI:

InChI=1/C22H20O/c23-22-20(10-14-7-8-15-3-1-4-16(15)9-14)12-19-11-17-5-2-6-18(17)13-21(19)22/h7-11,13H,1-6,12H2/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.024 kcal/mol

Physical Properties
Molecular Weight: 300.401 g/mol	logS: -6.87901	SlogP: 4.48625	Reactive groups: 1

Topological Properties
Globularity: 0.013835	Sterimol/B1: 2.52787	Sterimol/B2: 3.26963	Sterimol/B3: 3.5396
Sterimol/B4: 5.63063	Sterimol/L: 18.3181

Surface and Volume Properties
Accessible surface: 563.782	Positive charged surface: 368.682	Negative charged surface: 195.1	Volume: 307.5
Hydrophobic surface: 519.795	Hydrophilic surface: 43.987

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.