MMsINC Database Search


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MMsINC code: MMs02459103

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O(CC)c1c2c(ccc1)C(=O)c1c(cccc1OCC)C2=O

InChI:

InChI=1/C18H16O4/c1-3-21-13-9-5-7-11-15(13)17(19)12-8-6-10-14(22-4-2)16(12)18(11)20/h5-10H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5428 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.64018	SlogP: 3.2594	Reactive groups: 0

Topological Properties
Globularity: 0.0130569	Sterimol/B1: 2.43659	Sterimol/B2: 2.46011	Sterimol/B3: 4.09352
Sterimol/B4: 6.7758	Sterimol/L: 16.9139

Surface and Volume Properties
Accessible surface: 536.559	Positive charged surface: 350.605	Negative charged surface: 185.955	Volume: 282.25
Hydrophobic surface: 427.872	Hydrophilic surface: 108.687

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.