MMsINC Database Search


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MMsINC code: MMs01629999

Type: Neutral
Formula: C₁₇H₂₅NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)NCCC(C)C

InChI:

InChI=1/C17H25NO4/c1-12(2)8-9-18-16(19)7-6-13-10-14(20-3)17(22-5)15(11-13)21-4/h6-7,10-12H,8-9H2,1-5H3,(H,18,19)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0049 kcal/mol

Physical Properties
Molecular Weight: 307.39 g/mol	logS: -3.74739	SlogP: 2.8879	Reactive groups: 0

Topological Properties
Globularity: 0.0195278	Sterimol/B1: 2.3919	Sterimol/B2: 3.64688	Sterimol/B3: 4.16191
Sterimol/B4: 6.9793	Sterimol/L: 19.0806

Surface and Volume Properties
Accessible surface: 617.016	Positive charged surface: 482.514	Negative charged surface: 134.502	Volume: 315.625
Hydrophobic surface: 504.567	Hydrophilic surface: 112.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.