MMsINC Database Search


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MMsINC code: MMs02232414

Type: Neutral
Formula: C₂₃H₃₂O

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(CC)c1ccccc1

InChI:

InChI=1/C23H32O/c1-8-18(16-12-10-9-11-13-16)19-14-17(22(2,3)4)15-20(21(19)24)23(5,6)7/h9-15,18,24H,8H2,1-7H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.413 kcal/mol

Physical Properties
Molecular Weight: 324.508 g/mol	logS: -7.58201	SlogP: 6.5291	Reactive groups: 0

Topological Properties
Globularity: 0.336448	Sterimol/B1: 2.43077	Sterimol/B2: 3.69729	Sterimol/B3: 7.07843
Sterimol/B4: 7.70621	Sterimol/L: 13.4859

Surface and Volume Properties
Accessible surface: 594.16	Positive charged surface: 391.615	Negative charged surface: 202.545	Volume: 364.125
Hydrophobic surface: 461.607	Hydrophilic surface: 132.553

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.