MMsINC Database Search


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MMsINC code: MMs00698482

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O(C(=O)c1cc(NC(=O)C(C)C)ccc1)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4241 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -3.4238	SlogP: 3.238	Reactive groups: 0

Topological Properties
Globularity: 0.0167761	Sterimol/B1: 2.68183	Sterimol/B2: 3.08829	Sterimol/B3: 4.07386
Sterimol/B4: 5.98683	Sterimol/L: 18.4853

Surface and Volume Properties
Accessible surface: 555.951	Positive charged surface: 377.113	Negative charged surface: 178.838	Volume: 271.75
Hydrophobic surface: 420.585	Hydrophilic surface: 135.366

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.