MMsINC Database Search


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MMsINC code: MMs03936951

Type: Neutral
Formula: C₂₀H₃₆O₃

SMILES:

OC1(CC(O)C2C(CCCC2(C)C)(C)C1CCC(O)(C=C)C)C

InChI:

InChI=1/C20H36O3/c1-7-18(4,22)12-9-15-19(5)11-8-10-17(2,3)16(19)14(21)13-20(15,6)23/h7,14-16,21-23H,1,8-13H2,2-6H3/t14-,15-,16-,18-,19+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.066 kcal/mol

Physical Properties
Molecular Weight: 324.505 g/mol	logS: -4.55864	SlogP: 3.668	Reactive groups: 0

Topological Properties
Globularity: 0.433446	Sterimol/B1: 2.39189	Sterimol/B2: 3.06267	Sterimol/B3: 6.24789
Sterimol/B4: 8.2257	Sterimol/L: 11.7573

Surface and Volume Properties
Accessible surface: 523.257	Positive charged surface: 361.882	Negative charged surface: 161.374	Volume: 343.625
Hydrophobic surface: 325.678	Hydrophilic surface: 197.579

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.