MMsINC Database Search


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MMsINC code: MMs03219781

Type: Neutral
Formula: C₂₂H₂₄O

SMILES:

O=C(C)c1c2CCCc3c4CCCCc4c4CCCc(c1)c4c23

InChI:

InChI=1/C22H24O/c1-13(23)20-12-14-6-4-9-17-15-7-2-3-8-16(15)18-10-5-11-19(20)22(18)21(14)17/h12H,2-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7542 kcal/mol

Physical Properties
Molecular Weight: 304.433 g/mol	logS: -8.17331	SlogP: 4.89842	Reactive groups: 0

Topological Properties
Globularity: 0.05053	Sterimol/B1: 2.97682	Sterimol/B2: 3.19099	Sterimol/B3: 5.94237
Sterimol/B4: 5.99346	Sterimol/L: 14.8064

Surface and Volume Properties
Accessible surface: 520.375	Positive charged surface: 376.71	Negative charged surface: 136.116	Volume: 312.75
Hydrophobic surface: 491.932	Hydrophilic surface: 28.443

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: 0

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Ions/Tautomers related molecules: no related molecules available.