MMsINC Database Search


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MMsINC code: MMs03082918

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O1c2c(cccc2)C(O)=C(C(CC(O)C)c2ccccc2)C1=O

InChI:

InChI=1/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.843 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -4.48504	SlogP: 3.4294	Reactive groups: 0

Topological Properties
Globularity: 0.210509	Sterimol/B1: 2.41147	Sterimol/B2: 3.10927	Sterimol/B3: 5.79053
Sterimol/B4: 8.46153	Sterimol/L: 13.9268

Surface and Volume Properties
Accessible surface: 536.731	Positive charged surface: 312.692	Negative charged surface: 224.039	Volume: 296.625
Hydrophobic surface: 402.165	Hydrophilic surface: 134.566

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.