MMsINC Database Search


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MMsINC code: MMs02807029

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

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

InChI:

InChI=1/C15H21NO3/c1-10(2)9-13(15(18)19-4)16-14(17)12-7-5-11(3)6-8-12/h5-8,10,13H,9H2,1-4H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5367 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -3.97252	SlogP: 2.31252	Reactive groups: 0

Topological Properties
Globularity: 0.105524	Sterimol/B1: 2.94915	Sterimol/B2: 4.2043	Sterimol/B3: 5.21818
Sterimol/B4: 6.10528	Sterimol/L: 14.4939

Surface and Volume Properties
Accessible surface: 544.009	Positive charged surface: 358.895	Negative charged surface: 185.113	Volume: 272
Hydrophobic surface: 441.221	Hydrophilic surface: 102.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.