MMsINC Database Search


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MMsINC code: MMs02596632

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O(C(=O)C(CC)CC)CC(=O)NCc1ccccc1

InChI:

InChI=1/C15H21NO3/c1-3-13(4-2)15(18)19-11-14(17)16-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5482 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -3.38052	SlogP: 2.5486	Reactive groups: 0

Topological Properties
Globularity: 0.0407336	Sterimol/B1: 2.54946	Sterimol/B2: 3.10977	Sterimol/B3: 3.90634
Sterimol/B4: 6.34866	Sterimol/L: 17.2745

Surface and Volume Properties
Accessible surface: 553.057	Positive charged surface: 371.692	Negative charged surface: 181.365	Volume: 273.125
Hydrophobic surface: 428.858	Hydrophilic surface: 124.199

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.