MMsINC Database Search


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MMsINC code: MMs02969123

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

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

InChI:

InChI=1/C15H21NO3/c1-3-5-6-14(17)16-13-9-7-12(8-10-13)15(18)19-11-4-2/h7-10H,3-6,11H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8338 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -3.73725	SlogP: 3.3821	Reactive groups: 0

Topological Properties
Globularity: 0.0148016	Sterimol/B1: 2.32311	Sterimol/B2: 2.55052	Sterimol/B3: 3.19073
Sterimol/B4: 6.89378	Sterimol/L: 19.3045

Surface and Volume Properties
Accessible surface: 571.647	Positive charged surface: 399.133	Negative charged surface: 172.514	Volume: 271.875
Hydrophobic surface: 442.076	Hydrophilic surface: 129.571

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.