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MMsINC code: MMs01613121

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C)c1cc(OC)ccc1\C=C\C(=O)NC1CCCCCC1

InChI:

InChI=1/C18H25NO3/c1-21-16-11-9-14(17(13-16)22-2)10-12-18(20)19-15-7-5-3-4-6-8-15/h9-13,15H,3-8H2,1-2H3,(H,19,20)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4565 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -4.12395	SlogP: 3.556	Reactive groups: 0

Topological Properties
Globularity: 0.0305913	Sterimol/B1: 2.02218	Sterimol/B2: 3.34394	Sterimol/B3: 3.7609
Sterimol/B4: 8.28321	Sterimol/L: 18.4145

Surface and Volume Properties
Accessible surface: 589.38	Positive charged surface: 442.478	Negative charged surface: 146.902	Volume: 313
Hydrophobic surface: 533.211	Hydrophilic surface: 56.169

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.