MMsINC Database Search


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MMsINC code: MMs02277572

Type: Neutral
Formula: C₂₁H₂₄O₅

SMILES:

Oc1c(C=O)c(C)c(CC\C(=C/Cc2cc(O)ccc2O)\C)c(C)c1O

InChI:

InChI=1/C21H24O5/c1-12(4-6-15-10-16(23)7-9-19(15)24)5-8-17-13(2)18(11-22)21(26)20(25)14(17)3/h4,7,9-11,23-26H,5-6,8H2,1-3H3/b12-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.927 kcal/mol

Physical Properties
Molecular Weight: 356.418 g/mol	logS: -4.41392	SlogP: 4.05988	Reactive groups: 1

Topological Properties
Globularity: 0.103933	Sterimol/B1: 3.04324	Sterimol/B2: 4.04556	Sterimol/B3: 4.96304
Sterimol/B4: 7.15536	Sterimol/L: 15.9427

Surface and Volume Properties
Accessible surface: 617.013	Positive charged surface: 389.483	Negative charged surface: 227.53	Volume: 349.125
Hydrophobic surface: 379.954	Hydrophilic surface: 237.059

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: no related molecules available.