MMsINC Database Search


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MMsINC code: MMs01350785

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)C1CC1C

InChI:

InChI=1/C19H16O4/c1-11-8-15(11)19(21)22-10-13-9-17(20)23-16-7-6-12-4-2-3-5-14(12)18(13)16/h2-7,9,11,15H,8,10H2,1H3/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.159 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.89072	SlogP: 3.3414	Reactive groups: 0

Topological Properties
Globularity: 0.0357305	Sterimol/B1: 2.55514	Sterimol/B2: 4.25427	Sterimol/B3: 4.78871
Sterimol/B4: 6.86539	Sterimol/L: 16.0468

Surface and Volume Properties
Accessible surface: 548.213	Positive charged surface: 303.763	Negative charged surface: 236.191	Volume: 293
Hydrophobic surface: 426.969	Hydrophilic surface: 121.244

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.