MMsINC Database Search


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MMsINC code: MMs02658453

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9478 kcal/mol

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

Topological Properties
Globularity: 0.233288	Sterimol/B1: 2.47395	Sterimol/B2: 2.62457	Sterimol/B3: 4.81715
Sterimol/B4: 7.11672	Sterimol/L: 12.0347

Surface and Volume Properties
Accessible surface: 456.364	Positive charged surface: 307.255	Negative charged surface: 149.109	Volume: 262.125
Hydrophobic surface: 316.422	Hydrophilic surface: 139.942

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.