MMsINC Database Search


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MMsINC code: MMs02261466

Type: Neutral
Formula: C₂₅H₃₀O

SMILES:

O=C(C1CC=CCC1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C25H30O/c1-15-11-17(3)23(18(4)12-15)21-9-7-8-10-22(21)25(26)24-19(5)13-16(2)14-20(24)6/h7-8,11-14,21-22H,9-10H2,1-6H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.145 kcal/mol

Physical Properties
Molecular Weight: 346.514 g/mol	logS: -6.72567	SlogP: 6.46982	Reactive groups: 0

Topological Properties
Globularity: 0.202196	Sterimol/B1: 2.23923	Sterimol/B2: 4.25691	Sterimol/B3: 4.81623
Sterimol/B4: 9.6078	Sterimol/L: 14.5369

Surface and Volume Properties
Accessible surface: 588.337	Positive charged surface: 375.036	Negative charged surface: 213.302	Volume: 372
Hydrophobic surface: 545.934	Hydrophilic surface: 42.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.