MMsINC Database Search


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MMsINC code: MMs00456735

Type: Neutral
Formula: C₂₀H₃₂O₂

SMILES:

OC1CC2(CCC3C(CCC4(C3CCC4=O)C)C2(CC1)C)C

InChI:

InChI=1/C20H32O2/c1-18-9-7-14-15-4-5-17(22)19(15,2)10-8-16(14)20(18,3)11-6-13(21)12-18/h13-16,21H,4-12H2,1-3H3/t13-,14-,15+,16+,18+,19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.307 kcal/mol

Physical Properties
Molecular Weight: 304.474 g/mol	logS: -5.06183	SlogP: 4.3492	Reactive groups: 0

Topological Properties
Globularity: 0.24628	Sterimol/B1: 2.60407	Sterimol/B2: 4.1937	Sterimol/B3: 4.51719
Sterimol/B4: 5.88063	Sterimol/L: 12.6606

Surface and Volume Properties
Accessible surface: 486.659	Positive charged surface: 355.969	Negative charged surface: 130.69	Volume: 313
Hydrophobic surface: 371.528	Hydrophilic surface: 115.131

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.