MMsINC Database Search


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MMsINC code: MMs00612320

Type: Neutral
Formula: C₁₆H₁₈O₅

SMILES:

O1c2c(ccc(OC(C(OC)=O)C)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C16H18O5/c1-8-9(2)15(17)21-14-10(3)13(7-6-12(8)14)20-11(4)16(18)19-5/h6-7,11H,1-5H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.895 kcal/mol

Physical Properties
Molecular Weight: 290.315 g/mol	logS: -4.06458	SlogP: 2.64772	Reactive groups: 0

Topological Properties
Globularity: 0.0416768	Sterimol/B1: 2.04675	Sterimol/B2: 3.12331	Sterimol/B3: 3.98436
Sterimol/B4: 6.92131	Sterimol/L: 16.6204

Surface and Volume Properties
Accessible surface: 525.67	Positive charged surface: 351.491	Negative charged surface: 174.179	Volume: 277.125
Hydrophobic surface: 418.104	Hydrophilic surface: 107.566

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.