MMsINC Database Search


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MMsINC code: MMs01742335

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O1c2c(-c3c(cccc3)C1=O)c(OCC)cc(OCC)c2

InChI:

InChI=1/C17H16O4/c1-3-19-11-9-14(20-4-2)16-12-7-5-6-8-13(12)17(18)21-15(16)10-11/h5-10H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5836 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -5.44674	SlogP: 3.6836	Reactive groups: 0

Topological Properties
Globularity: 0.0202197	Sterimol/B1: 2.44959	Sterimol/B2: 2.66902	Sterimol/B3: 5.73049
Sterimol/B4: 6.86797	Sterimol/L: 15.1693

Surface and Volume Properties
Accessible surface: 518.223	Positive charged surface: 318.433	Negative charged surface: 189.314	Volume: 272
Hydrophobic surface: 404.376	Hydrophilic surface: 113.847

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.