MMsINC Database Search


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MMsINC code: MMs01223367

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

O1c2c(ccc(OC(C(=O)C)C)c2)C(=CC1=O)CCC

InChI:

InChI=1/C16H18O4/c1-4-5-12-8-16(18)20-15-9-13(6-7-14(12)15)19-11(3)10(2)17/h6-9,11H,4-5H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1039 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -4.84814	SlogP: 3.1454	Reactive groups: 0

Topological Properties
Globularity: 0.0508617	Sterimol/B1: 2.67715	Sterimol/B2: 3.29505	Sterimol/B3: 3.69754
Sterimol/B4: 7.42414	Sterimol/L: 16.2806

Surface and Volume Properties
Accessible surface: 523.01	Positive charged surface: 311.232	Negative charged surface: 211.779	Volume: 268.625
Hydrophobic surface: 368.302	Hydrophilic surface: 154.708

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.