MMsINC Database Search


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MMsINC code: MMs03130496

Type: Neutral
Formula: C₂₂H₃₄O₂

SMILES:

O=C1CC2(CCC3C(CCC4(C3CCC4C(=O)C)C)C2(CC1)C)C

InChI:

InChI=1/C22H34O2/c1-14(23)17-5-6-18-16-8-10-20(2)13-15(24)7-12-22(20,4)19(16)9-11-21(17,18)3/h16-19H,5-13H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.217 kcal/mol

Physical Properties
Molecular Weight: 330.512 g/mol	logS: -6.61336	SlogP: 5.1935	Reactive groups: 0

Topological Properties
Globularity: 0.140624	Sterimol/B1: 2.28592	Sterimol/B2: 3.47697	Sterimol/B3: 3.91206
Sterimol/B4: 6.40038	Sterimol/L: 14.9853

Surface and Volume Properties
Accessible surface: 523.174	Positive charged surface: 354.704	Negative charged surface: 168.469	Volume: 342.25
Hydrophobic surface: 418.264	Hydrophilic surface: 104.91

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.