MMsINC Database Search


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MMsINC code: MMs00467873

Type: Neutral
Formula: C₁₉H₂₆O₅

SMILES:

O1C(CCCC(=O)CCCCCc2c(C1=O)c(OC)cc(O)c2)C

InChI:

InChI=1/C19H26O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h11-13,21H,3-10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.991 kcal/mol

Physical Properties
Molecular Weight: 334.412 g/mol	logS: -4.01051	SlogP: 3.80197	Reactive groups: 0

Topological Properties
Globularity: 0.0914377	Sterimol/B1: 1.99834	Sterimol/B2: 2.18489	Sterimol/B3: 4.47125
Sterimol/B4: 8.5906	Sterimol/L: 13.8754

Surface and Volume Properties
Accessible surface: 547.134	Positive charged surface: 400.085	Negative charged surface: 147.049	Volume: 327.875
Hydrophobic surface: 431.244	Hydrophilic surface: 115.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.