MMsINC Database Search


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MMsINC code: MMs02916828

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)N(CCCC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1499 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -3.14995	SlogP: 2.8741	Reactive groups: 0

Topological Properties
Globularity: 0.0598875	Sterimol/B1: 2.46442	Sterimol/B2: 2.53472	Sterimol/B3: 4.65142
Sterimol/B4: 6.41191	Sterimol/L: 17.1618

Surface and Volume Properties
Accessible surface: 529.072	Positive charged surface: 344.823	Negative charged surface: 184.249	Volume: 270.5
Hydrophobic surface: 416.553	Hydrophilic surface: 112.519

Pharmacophoric Properties
Hydrogen bond donors: 0	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.