MMsINC Database Search


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MMsINC code: MMs02207021

Type: Neutral
Formula: C₂₀H₃₆O₂

SMILES:

OC1(CC\C(=C/CO)\C)C2(C(CCC1C)C(CCC2)(C)C)C

InChI:

InChI=1/C20H36O2/c1-15(10-14-21)9-13-20(22)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17-,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.907 kcal/mol

Physical Properties
Molecular Weight: 308.506 g/mol	logS: -4.65588	SlogP: 4.6988	Reactive groups: 0

Topological Properties
Globularity: 0.140462	Sterimol/B1: 2.74795	Sterimol/B2: 3.44908	Sterimol/B3: 4.59394
Sterimol/B4: 7.32034	Sterimol/L: 15.4371

Surface and Volume Properties
Accessible surface: 551.67	Positive charged surface: 395.131	Negative charged surface: 156.538	Volume: 337.875
Hydrophobic surface: 391.054	Hydrophilic surface: 160.616

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.