MMsINC Database Search


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MMsINC code: MMs03021765

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O(C)c1cc(cc(C(=O)N2CCCC2)c1O)CC=C

InChI:

InChI=1/C15H19NO3/c1-3-6-11-9-12(14(17)13(10-11)19-2)15(18)16-7-4-5-8-16/h3,9-10,17H,1,4-8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6167 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -3.13744	SlogP: 2.36527	Reactive groups: 0

Topological Properties
Globularity: 0.0791756	Sterimol/B1: 2.92018	Sterimol/B2: 3.57929	Sterimol/B3: 3.86474
Sterimol/B4: 7.70819	Sterimol/L: 13.9202

Surface and Volume Properties
Accessible surface: 504.873	Positive charged surface: 377.409	Negative charged surface: 127.465	Volume: 263.25
Hydrophobic surface: 382.457	Hydrophilic surface: 122.416

Pharmacophoric Properties
Hydrogen bond donors: 1	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.