MMsINC Database Search


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MMsINC code: MMs03340206

Type: Neutral
Formula: C₁₆H₁₈O₅

SMILES:

O(C(=O)\C=C\c1cc(OC)c(O)cc1)C1CCCCC1=O

InChI:

InChI=1/C16H18O5/c1-20-15-10-11(6-8-13(15)18)7-9-16(19)21-14-5-3-2-4-12(14)17/h6-10,14,18H,2-5H2,1H3/b9-7+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8903 kcal/mol

Physical Properties
Molecular Weight: 290.315 g/mol	logS: -2.92828	SlogP: 2.4689	Reactive groups: 0

Topological Properties
Globularity: 0.0323029	Sterimol/B1: 1.98436	Sterimol/B2: 3.17984	Sterimol/B3: 3.9869
Sterimol/B4: 6.87214	Sterimol/L: 17.2225

Surface and Volume Properties
Accessible surface: 553.41	Positive charged surface: 361.391	Negative charged surface: 192.019	Volume: 276
Hydrophobic surface: 425.5	Hydrophilic surface: 127.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.