MMsINC Database Search


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MMsINC code: MMs03731685

Type: Neutral
Formula: C₁₅H₂₂O₄

SMILES:

O1C2C(CC(O)/C(=C/CCC3(OC23)C)/C)C(C)C1=O

InChI:

InChI=1/C15H22O4/c1-8-5-4-6-15(3)13(19-15)12-10(7-11(8)16)9(2)14(17)18-12/h5,9-13,16H,4,6-7H2,1-3H3/b8-5-/t9-,10+,11-,12+,13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8888 kcal/mol

Physical Properties
Molecular Weight: 266.337 g/mol	logS: -1.68079	SlogP: 1.8127	Reactive groups: 1

Topological Properties
Globularity: 0.288884	Sterimol/B1: 2.93307	Sterimol/B2: 4.13936	Sterimol/B3: 4.80821
Sterimol/B4: 5.80247	Sterimol/L: 11.2664

Surface and Volume Properties
Accessible surface: 452.391	Positive charged surface: 288.641	Negative charged surface: 163.75	Volume: 263.75
Hydrophobic surface: 306.341	Hydrophilic surface: 146.05

Pharmacophoric Properties
Hydrogen bond donors: 1	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.