MMsINC Database Search


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MMsINC code: MMs03411837

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C(=O)c1cc2c(cc1O)cccc2)C1CCCCC1=O

InChI:

InChI=1/C17H16O4/c18-14-7-3-4-8-16(14)21-17(20)13-9-11-5-1-2-6-12(11)10-15(13)19/h1-2,5-6,9-10,16,19H,3-4,7-8H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3389 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -4.24996	SlogP: 3.2139	Reactive groups: 0

Topological Properties
Globularity: 0.0472312	Sterimol/B1: 2.47709	Sterimol/B2: 3.63011	Sterimol/B3: 3.71977
Sterimol/B4: 7.06055	Sterimol/L: 16.1962

Surface and Volume Properties
Accessible surface: 524.172	Positive charged surface: 313.558	Negative charged surface: 199.543	Volume: 269.25
Hydrophobic surface: 423.518	Hydrophilic surface: 100.654

Pharmacophoric Properties
Hydrogen bond donors: 1	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.