MMsINC Database Search


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MMsINC code: MMs02461458

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

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

InChI:

InChI=1/C15H20O4/c1-8-5-4-6-15(3)13(19-15)12-10(7-11(8)16)9(2)14(17)18-12/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5-/t10-,11-,12-,13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2046 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -1.78307	SlogP: 1.7328	Reactive groups: 1

Topological Properties
Globularity: 0.242587	Sterimol/B1: 3.69549	Sterimol/B2: 3.76103	Sterimol/B3: 5.48692
Sterimol/B4: 5.79713	Sterimol/L: 11.0735

Surface and Volume Properties
Accessible surface: 460.236	Positive charged surface: 288.635	Negative charged surface: 171.601	Volume: 258.375
Hydrophobic surface: 307.526	Hydrophilic surface: 152.71

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.