MMsINC Database Search


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MMsINC code: MMs00592034

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C(=O)CCc1ccccc1)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C17H16O4/c1-20-17(19)14-8-10-15(11-9-14)21-16(18)12-7-13-5-3-2-4-6-13/h2-6,8-11H,7,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7568 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.82406	SlogP: 3.01137	Reactive groups: 0

Topological Properties
Globularity: 0.0194062	Sterimol/B1: 2.49036	Sterimol/B2: 3.29253	Sterimol/B3: 3.47687
Sterimol/B4: 4.18024	Sterimol/L: 19.5528

Surface and Volume Properties
Accessible surface: 556.679	Positive charged surface: 348.206	Negative charged surface: 208.472	Volume: 276
Hydrophobic surface: 482.368	Hydrophilic surface: 74.311

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.