MMsINC Database Search


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MMsINC code: MMs02505168

Type: Neutral
Formula: C₁₅H₂₄O₄

SMILES:

OC1CC(CC2C1(CC(=O)C=C2CO)C)C(CO)C

InChI:

InChI=1/C15H24O4/c1-9(7-16)10-4-13-11(8-17)3-12(18)6-15(13,2)14(19)5-10/h3,9-10,13-14,16-17,19H,4-8H2,1-2H3/t9-,10-,13+,14+,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5129 kcal/mol

Physical Properties
Molecular Weight: 268.353 g/mol	logS: -1.24072	SlogP: 0.8997	Reactive groups: 1

Topological Properties
Globularity: 0.202109	Sterimol/B1: 2.55524	Sterimol/B2: 3.30193	Sterimol/B3: 3.94773
Sterimol/B4: 7.24721	Sterimol/L: 12.1155

Surface and Volume Properties
Accessible surface: 465.45	Positive charged surface: 324.609	Negative charged surface: 140.841	Volume: 262.875
Hydrophobic surface: 243.848	Hydrophilic surface: 221.602

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.