MMsINC Database Search


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MMsINC code: MMs02765835

Type: Neutral
Formula: C₁₇H₂₅NO₃

SMILES:

O(CC)c1cc(NC(=O)C2CCCCC2)ccc1OCC

InChI:

InChI=1/C17H25NO3/c1-3-20-15-11-10-14(12-16(15)21-4-2)18-17(19)13-8-6-5-7-9-13/h10-13H,3-9H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7247 kcal/mol

Physical Properties
Molecular Weight: 291.391 g/mol	logS: -4.19667	SlogP: 4.0028	Reactive groups: 0

Topological Properties
Globularity: 0.0432315	Sterimol/B1: 2.55931	Sterimol/B2: 3.57181	Sterimol/B3: 3.81913
Sterimol/B4: 9.14939	Sterimol/L: 16.6552

Surface and Volume Properties
Accessible surface: 588.414	Positive charged surface: 441.199	Negative charged surface: 147.215	Volume: 303.25
Hydrophobic surface: 496.849	Hydrophilic surface: 91.565

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.