MMsINC Database Search


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MMsINC code: MMs02993614

Type: Neutral
Formula: C₁₇H₂₅NO₃

SMILES:

O(C)c1ccc(cc1)CC(=O)N(CCO)C1CCCCC1

InChI:

InChI=1/C17H25NO3/c1-21-16-9-7-14(8-10-16)13-17(20)18(11-12-19)15-5-3-2-4-6-15/h7-10,15,19H,2-6,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4372 kcal/mol

Physical Properties
Molecular Weight: 291.391 g/mol	logS: -2.80547	SlogP: 2.39127	Reactive groups: 0

Topological Properties
Globularity: 0.118763	Sterimol/B1: 3.56933	Sterimol/B2: 3.73224	Sterimol/B3: 4.05224
Sterimol/B4: 7.03796	Sterimol/L: 15.1301

Surface and Volume Properties
Accessible surface: 555.6	Positive charged surface: 434.923	Negative charged surface: 120.677	Volume: 301.75
Hydrophobic surface: 498.227	Hydrophilic surface: 57.373

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.