MMsINC Database Search


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MMsINC code: MMs00680413

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NC1CCCCC1C

InChI:

InChI=1/C18H25NO3/c1-13-6-4-5-7-15(13)19-18(20)11-9-14-8-10-16(21-2)17(12-14)22-3/h8-13,15H,4-7H2,1-3H3,(H,19,20)/b11-9+/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8086 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -3.8105	SlogP: 3.4119	Reactive groups: 0

Topological Properties
Globularity: 0.0437039	Sterimol/B1: 2.25303	Sterimol/B2: 3.02132	Sterimol/B3: 5.37968
Sterimol/B4: 6.51132	Sterimol/L: 18.0687

Surface and Volume Properties
Accessible surface: 593.22	Positive charged surface: 443.373	Negative charged surface: 149.847	Volume: 313.5
Hydrophobic surface: 517.255	Hydrophilic surface: 75.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.