MMsINC Database Search


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MMsINC code: MMs02697729

Type: Neutral
Formula: C₁₇H₂₅NO₃

SMILES:

O(C(C(=O)NC1CCCCCC1)C)c1ccc(OC)cc1

InChI:

InChI=1/C17H25NO3/c1-13(21-16-11-9-15(20-2)10-12-16)17(19)18-14-7-5-3-4-6-8-14/h9-14H,3-8H2,1-2H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4321 kcal/mol

Physical Properties
Molecular Weight: 291.391 g/mol	logS: -3.97178	SlogP: 3.3015	Reactive groups: 0

Topological Properties
Globularity: 0.0407724	Sterimol/B1: 2.11873	Sterimol/B2: 2.54836	Sterimol/B3: 4.20662
Sterimol/B4: 6.32078	Sterimol/L: 18.797

Surface and Volume Properties
Accessible surface: 566.811	Positive charged surface: 409.591	Negative charged surface: 157.221	Volume: 299.125
Hydrophobic surface: 495.709	Hydrophilic surface: 71.102

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

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.