MMsINC Database Search


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MMsINC code: MMs00701917

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)CC(C)C)cc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7385 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -3.73725	SlogP: 3.238	Reactive groups: 0

Topological Properties
Globularity: 0.0301573	Sterimol/B1: 3.15428	Sterimol/B2: 3.56794	Sterimol/B3: 3.68507
Sterimol/B4: 3.94309	Sterimol/L: 19.2133

Surface and Volume Properties
Accessible surface: 552.302	Positive charged surface: 379.638	Negative charged surface: 172.665	Volume: 270.375
Hydrophobic surface: 416.38	Hydrophilic surface: 135.922

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.