MMsINC Database Search


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MMsINC code: MMs02201223

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O(CCCCCC)c1cc(C#N)c(cc1)C(OC)=O

InChI:

InChI=1/C15H19NO3/c1-3-4-5-6-9-19-13-7-8-14(15(17)18-2)12(10-13)11-16/h7-8,10H,3-6,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1781 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -4.24256	SlogP: 3.30398	Reactive groups: 0

Topological Properties
Globularity: 0.0125087	Sterimol/B1: 2.37655	Sterimol/B2: 2.37682	Sterimol/B3: 3.98804
Sterimol/B4: 5.69638	Sterimol/L: 18.6012

Surface and Volume Properties
Accessible surface: 548.734	Positive charged surface: 392.759	Negative charged surface: 155.974	Volume: 270.25
Hydrophobic surface: 422.58	Hydrophilic surface: 126.154

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.