MMsINC Database Search


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MMsINC code: MMs03480766

Type: Neutral
Formula: C₁₇H₂₅NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C/C(=O)NCCCOCC

InChI:

InChI=1/C17H25NO5/c1-5-23-10-6-9-18-16(19)8-7-13-11-14(20-2)17(22-4)15(12-13)21-3/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,18,19)/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9761 kcal/mol

Physical Properties
Molecular Weight: 323.389 g/mol	logS: -2.85959	SlogP: 2.2684	Reactive groups: 0

Topological Properties
Globularity: 0.0618246	Sterimol/B1: 3.37765	Sterimol/B2: 4.41305	Sterimol/B3: 4.70425
Sterimol/B4: 5.07046	Sterimol/L: 18.77

Surface and Volume Properties
Accessible surface: 632.763	Positive charged surface: 523.362	Negative charged surface: 109.401	Volume: 324.875
Hydrophobic surface: 549.475	Hydrophilic surface: 83.288

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: no related molecules available.