MMsINC Database Search


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MMsINC code: MMs01877592

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

O1c2c(ccc(OCC=C(C)C)c2C)C(C)=C(CCC(O)=O)C1=O

InChI:

InChI=1/C19H22O5/c1-11(2)9-10-23-16-7-5-14-12(3)15(6-8-17(20)21)19(22)24-18(14)13(16)4/h5,7,9H,6,8,10H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9074 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -4.23855	SlogP: 3.89732	Reactive groups: 0

Topological Properties
Globularity: 0.0260332	Sterimol/B1: 2.11902	Sterimol/B2: 2.87851	Sterimol/B3: 3.43412
Sterimol/B4: 7.08315	Sterimol/L: 19.8691

Surface and Volume Properties
Accessible surface: 606.535	Positive charged surface: 370.944	Negative charged surface: 235.591	Volume: 320.875
Hydrophobic surface: 437.893	Hydrophilic surface: 168.642

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01877593
IBS-ZINC04044864