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MMsINC code: MMs00737581

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)\C=C\Nc1ccc(OCCC)cc1

InChI:

InChI=1/C21H25NO5/c1-5-12-27-17-8-6-16(7-9-17)22-11-10-18(23)15-13-19(24-2)21(26-4)20(14-15)25-3/h6-11,13-14,22H,5,12H2,1-4H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.18 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -4.28366	SlogP: 4.3097	Reactive groups: 1

Topological Properties
Globularity: 0.00891636	Sterimol/B1: 2.7832	Sterimol/B2: 2.82344	Sterimol/B3: 4.25276
Sterimol/B4: 7.55885	Sterimol/L: 22.4491

Surface and Volume Properties
Accessible surface: 702.304	Positive charged surface: 505.67	Negative charged surface: 196.634	Volume: 366.75
Hydrophobic surface: 600.739	Hydrophilic surface: 101.565

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00737582
CHEMBRIDGE-ZINC02895290