MMsINC Database Search


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MMsINC code: MMs03214976

Type: Neutral
Formula: C₁₉H₂₄O₅

SMILES:

O1c2c(C=CC1=O)ccc(OCC(O)C(O)(C)C)c2CC=C(C)C

InChI:

InChI=1/C19H24O5/c1-12(2)5-8-14-15(23-11-16(20)19(3,4)22)9-6-13-7-10-17(21)24-18(13)14/h5-7,9-10,16,20,22H,8,11H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.672 kcal/mol

Physical Properties
Molecular Weight: 332.396 g/mol	logS: -4.88968	SlogP: 2.63807	Reactive groups: 0

Topological Properties
Globularity: 0.0731004	Sterimol/B1: 2.38972	Sterimol/B2: 3.37613	Sterimol/B3: 4.76147
Sterimol/B4: 8.58536	Sterimol/L: 15.7952

Surface and Volume Properties
Accessible surface: 593.449	Positive charged surface: 373.033	Negative charged surface: 220.416	Volume: 328.625
Hydrophobic surface: 432.124	Hydrophilic surface: 161.325

Pharmacophoric Properties
Hydrogen bond donors: 2	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.