MMsINC Database Search


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MMsINC code: MMs02437485

Type: Neutral
Formula: C₁₉H₂₄O₅

SMILES:

O1c2cc(OC\C=C(/CCC(O)C(O)(C)C)\C)ccc2C=CC1=O

InChI:

InChI=1/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0513 kcal/mol

Physical Properties
Molecular Weight: 332.396 g/mol	logS: -3.99063	SlogP: 2.8559	Reactive groups: 0

Topological Properties
Globularity: 0.0406954	Sterimol/B1: 2.28934	Sterimol/B2: 2.97555	Sterimol/B3: 4.35776
Sterimol/B4: 7.904	Sterimol/L: 19.1615

Surface and Volume Properties
Accessible surface: 619.044	Positive charged surface: 382.027	Negative charged surface: 237.017	Volume: 328.5
Hydrophobic surface: 426.305	Hydrophilic surface: 192.739

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.