MMsINC Database Search


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MMsINC code: MMs00924201

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(OC(CC)C(OCC)=O)c2C

InChI:

InChI=1/C19H22O5/c1-4-15(19(21)22-5-2)23-16-10-9-13-12-7-6-8-14(12)18(20)24-17(13)11(16)3/h9-10,15H,4-8H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.176 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -5.00674	SlogP: 3.57202	Reactive groups: 0

Topological Properties
Globularity: 0.0840167	Sterimol/B1: 2.48372	Sterimol/B2: 2.802	Sterimol/B3: 6.07758
Sterimol/B4: 6.28803	Sterimol/L: 17.638

Surface and Volume Properties
Accessible surface: 598.164	Positive charged surface: 410.942	Negative charged surface: 187.221	Volume: 317.125
Hydrophobic surface: 467.144	Hydrophilic surface: 131.02

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.