MMsINC Database Search


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MMsINC code: MMs00618938

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

O1c2c(ccc(OC(C(=O)C)C)c2C)C(=CC1=O)CC

InChI:

InChI=1/C16H18O4/c1-5-12-8-15(18)20-16-9(2)14(7-6-13(12)16)19-11(4)10(3)17/h6-8,11H,5H2,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9939 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -4.49339	SlogP: 3.06372	Reactive groups: 0

Topological Properties
Globularity: 0.0606672	Sterimol/B1: 2.49166	Sterimol/B2: 2.95399	Sterimol/B3: 4.06838
Sterimol/B4: 7.3453	Sterimol/L: 14.4812

Surface and Volume Properties
Accessible surface: 508.815	Positive charged surface: 311.055	Negative charged surface: 197.76	Volume: 268
Hydrophobic surface: 369.253	Hydrophilic surface: 139.562

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.