MMsINC Database Search


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MMsINC code: MMs02312673

Type: Neutral
Formula: C₂₄H₃₄O₂

SMILES:

Oc1ccc(cc1CCC)C(C(CC)c1cc(CCC)c(O)cc1)CC

InChI:

InChI=1/C24H34O2/c1-5-9-19-15-17(11-13-23(19)25)21(7-3)22(8-4)18-12-14-24(26)20(16-18)10-6-2/h11-16,21-22,25-26H,5-10H2,1-4H3/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9164 kcal/mol

Physical Properties
Molecular Weight: 354.534 g/mol	logS: -7.59498	SlogP: 6.69014	Reactive groups: 0

Topological Properties
Globularity: 0.127181	Sterimol/B1: 3.72876	Sterimol/B2: 3.73294	Sterimol/B3: 4.65755
Sterimol/B4: 6.40281	Sterimol/L: 17.281

Surface and Volume Properties
Accessible surface: 646.84	Positive charged surface: 448.542	Negative charged surface: 198.297	Volume: 387.5
Hydrophobic surface: 483.106	Hydrophilic surface: 163.734

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.