MMsINC Database Search


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MMsINC code: MMs01456798

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

O(C(=O)Cc1cc(C)c(cc1)C)CC(=O)NC1CCCC1

InChI:

InChI=1/C17H23NO3/c1-12-7-8-14(9-13(12)2)10-17(20)21-11-16(19)18-15-5-3-4-6-15/h7-9,15H,3-6,10-11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7551 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -3.90441	SlogP: 2.44791	Reactive groups: 1

Topological Properties
Globularity: 0.0392884	Sterimol/B1: 2.24449	Sterimol/B2: 3.55727	Sterimol/B3: 4.81299
Sterimol/B4: 4.96087	Sterimol/L: 18.9731

Surface and Volume Properties
Accessible surface: 589.195	Positive charged surface: 405.871	Negative charged surface: 183.325	Volume: 298.125
Hydrophobic surface: 513.091	Hydrophilic surface: 76.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.