MMsINC Database Search


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MMsINC code: MMs03926753

Type: Neutral
Formula: C₁₅H₂₆O₃

SMILES:

OC12CC(C(=O)C)C(O)CC1(CCC2C(C)C)C

InChI:

InChI=1/C15H26O3/c1-9(2)12-5-6-14(4)8-13(17)11(10(3)16)7-15(12,14)18/h9,11-13,17-18H,5-8H2,1-4H3/t11-,12-,13-,14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2739 kcal/mol

Physical Properties
Molecular Weight: 254.37 g/mol	logS: -2.09749	SlogP: 2.1497	Reactive groups: 0

Topological Properties
Globularity: 0.272712	Sterimol/B1: 2.98397	Sterimol/B2: 3.02893	Sterimol/B3: 4.38642
Sterimol/B4: 6.64925	Sterimol/L: 11.6829

Surface and Volume Properties
Accessible surface: 451.442	Positive charged surface: 316.638	Negative charged surface: 134.804	Volume: 262
Hydrophobic surface: 324.401	Hydrophilic surface: 127.041

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.