MMsINC Database Search


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MMsINC code: MMs03161221

Type: Neutral
Formula: C₁₇H₂₅NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NCCCCCC

InChI:

InChI=1/C17H25NO3/c1-4-5-6-7-12-18-17(19)11-9-14-8-10-15(20-2)16(13-14)21-3/h8-11,13H,4-7,12H2,1-3H3,(H,18,19)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6887 kcal/mol

Physical Properties
Molecular Weight: 291.391 g/mol	logS: -4.21223	SlogP: 3.4135	Reactive groups: 0

Topological Properties
Globularity: 0.00864541	Sterimol/B1: 2.37496	Sterimol/B2: 2.37672	Sterimol/B3: 4.02241
Sterimol/B4: 5.51359	Sterimol/L: 20.8801

Surface and Volume Properties
Accessible surface: 621.825	Positive charged surface: 473.745	Negative charged surface: 148.08	Volume: 312.875
Hydrophobic surface: 529.117	Hydrophilic surface: 92.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.