MMsINC Database Search


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MMsINC code: MMs00698485

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

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

InChI:

InChI=1/C15H21NO3/c1-5-10-19-13(17)11-6-8-12(9-7-11)16-14(18)15(2,3)4/h6-9H,5,10H2,1-4H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.322 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -3.11035	SlogP: 3.238	Reactive groups: 0

Topological Properties
Globularity: 0.0292922	Sterimol/B1: 3.2602	Sterimol/B2: 3.35023	Sterimol/B3: 3.54271
Sterimol/B4: 4.39197	Sterimol/L: 18.0732

Surface and Volume Properties
Accessible surface: 541.769	Positive charged surface: 356.61	Negative charged surface: 185.159	Volume: 272.5
Hydrophobic surface: 405.474	Hydrophilic surface: 136.295

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.