MMsINC Database Search


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MMsINC code: MMs00616696

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O1c2c(C3=C(CCCC3)C1=O)c(OC(C(=O)C)C)cc(c2)C

InChI:

InChI=1/C18H20O4/c1-10-8-15(21-12(3)11(2)19)17-13-6-4-5-7-14(13)18(20)22-16(17)9-10/h8-9,12H,4-7H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8439 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -5.23697	SlogP: 3.59792	Reactive groups: 0

Topological Properties
Globularity: 0.0800804	Sterimol/B1: 2.43279	Sterimol/B2: 3.34022	Sterimol/B3: 3.82828
Sterimol/B4: 9.48063	Sterimol/L: 12.5196

Surface and Volume Properties
Accessible surface: 520.08	Positive charged surface: 339.351	Negative charged surface: 180.729	Volume: 290
Hydrophobic surface: 413.824	Hydrophilic surface: 106.256

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.