MMsINC Database Search


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MMsINC code: MMs02227354

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O1c2c(cc3c(oc(C)c3COC)c2C)C(=CC1=O)C

InChI:

InChI=1/C16H16O4/c1-8-5-14(17)20-15-9(2)16-12(6-11(8)15)13(7-18-4)10(3)19-16/h5-6H,7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2963 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -5.13679	SlogP: 3.78474	Reactive groups: 0

Topological Properties
Globularity: 0.0370965	Sterimol/B1: 2.12525	Sterimol/B2: 2.43103	Sterimol/B3: 3.50757
Sterimol/B4: 8.36726	Sterimol/L: 14.0046

Surface and Volume Properties
Accessible surface: 508.946	Positive charged surface: 332.07	Negative charged surface: 171.313	Volume: 261.5
Hydrophobic surface: 429.838	Hydrophilic surface: 79.108

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.