MMsINC Database Search


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MMsINC code: MMs02686181

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1c2c(cccc2)C(C(C(OCC)=O)C1=O)c1ccccc1

InChI:

InChI=1/C18H16O4/c1-2-21-17(19)16-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)22-18(16)20/h3-11,15-16H,2H2,1H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4527 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.46097	SlogP: 2.9168	Reactive groups: 0

Topological Properties
Globularity: 0.175578	Sterimol/B1: 3.03657	Sterimol/B2: 3.94053	Sterimol/B3: 4.07434
Sterimol/B4: 7.68094	Sterimol/L: 14.5633

Surface and Volume Properties
Accessible surface: 530.404	Positive charged surface: 308.025	Negative charged surface: 222.379	Volume: 280.625
Hydrophobic surface: 433.18	Hydrophilic surface: 97.224

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

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.