MMsINC Database Search


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MMsINC code: MMs01079249

Type: Neutral
Formula: C₁₇H₂₀O₄

SMILES:

O1c2c(ccc(OC(=O)CC)c2)C(C)=C(CCCC)C1=O

InChI:

InChI=1/C17H20O4/c1-4-6-7-14-11(3)13-9-8-12(20-16(18)5-2)10-15(13)21-17(14)19/h8-10H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.611 kcal/mol

Physical Properties
Molecular Weight: 288.343 g/mol	logS: -5.2193	SlogP: 3.8847	Reactive groups: 0

Topological Properties
Globularity: 0.0351248	Sterimol/B1: 2.24634	Sterimol/B2: 4.21206	Sterimol/B3: 4.30604
Sterimol/B4: 4.31424	Sterimol/L: 19.1204

Surface and Volume Properties
Accessible surface: 559.51	Positive charged surface: 359.112	Negative charged surface: 200.398	Volume: 284.375
Hydrophobic surface: 428.523	Hydrophilic surface: 130.987

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

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.