MMsINC Database Search


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MMsINC code: MMs02742120

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

Oc1c(C=O)c(cc(O)c1C)C(C(=O)C(CC)C)C

InChI:

InChI=1/C15H20O4/c1-5-8(2)14(18)9(3)11-6-13(17)10(4)15(19)12(11)7-16/h6-9,17,19H,5H2,1-4H3/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9661 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -2.32183	SlogP: 2.93742	Reactive groups: 1

Topological Properties
Globularity: 0.143679	Sterimol/B1: 2.44911	Sterimol/B2: 3.77204	Sterimol/B3: 5.27171
Sterimol/B4: 5.38873	Sterimol/L: 14.0802

Surface and Volume Properties
Accessible surface: 491.309	Positive charged surface: 328.792	Negative charged surface: 162.517	Volume: 262.25
Hydrophobic surface: 284.944	Hydrophilic surface: 206.365

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.