MMsINC Database Search


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MMsINC code: MMs00752318

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

O(C(=O)CCC(=O)NCCc1ccccc1)CC#C

InChI:

InChI=1/C15H17NO3/c1-2-12-19-15(18)9-8-14(17)16-11-10-13-6-4-3-5-7-13/h1,3-7H,8-12H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8562 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -2.68314	SlogP: 1.30188	Reactive groups: 1

Topological Properties
Globularity: 0.035776	Sterimol/B1: 2.16248	Sterimol/B2: 3.6101	Sterimol/B3: 3.63884
Sterimol/B4: 4.65143	Sterimol/L: 20.2745

Surface and Volume Properties
Accessible surface: 561.523	Positive charged surface: 320.298	Negative charged surface: 241.225	Volume: 265
Hydrophobic surface: 441.483	Hydrophilic surface: 120.04

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.