MMsINC Database Search


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MMsINC code: MMs02434907

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O1C2C(C(=C)C1=O)C(O)\C=C(/CCC1OC1(C2)C)\C

InChI:

InChI=1/C15H20O4/c1-8-4-5-12-15(3,19-12)7-11-13(10(16)6-8)9(2)14(17)18-11/h6,10-13,16H,2,4-5,7H2,1,3H3/b8-6+/t10-,11-,12+,13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5303 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -2.09652	SlogP: 1.7328	Reactive groups: 1

Topological Properties
Globularity: 0.328753	Sterimol/B1: 2.21959	Sterimol/B2: 2.40858	Sterimol/B3: 5.03553
Sterimol/B4: 6.41458	Sterimol/L: 11.508

Surface and Volume Properties
Accessible surface: 440.707	Positive charged surface: 258.35	Negative charged surface: 182.358	Volume: 257.5
Hydrophobic surface: 276.705	Hydrophilic surface: 164.002

Pharmacophoric Properties
Hydrogen bond donors: 1	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.