MMsINC Database Search


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MMsINC code: MMs02397873

Type: Neutral
Formula: C₂₀H₃₂O₂

SMILES:

OC1CC2CCC3C4CCC(=O)C4(CCC3C2(CC1C)C)C

InChI:

InChI=1/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-17,21H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,17-,19+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.062 kcal/mol

Physical Properties
Molecular Weight: 304.474 g/mol	logS: -4.74838	SlogP: 4.2051	Reactive groups: 0

Topological Properties
Globularity: 0.166285	Sterimol/B1: 2.93612	Sterimol/B2: 3.2423	Sterimol/B3: 4.67566
Sterimol/B4: 6.07439	Sterimol/L: 13.924

Surface and Volume Properties
Accessible surface: 499.052	Positive charged surface: 363.691	Negative charged surface: 135.361	Volume: 320
Hydrophobic surface: 374.577	Hydrophilic surface: 124.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 8

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.