MMsINC Database Search


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MMsINC code: MMs03156270

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O(C)c1cccc(OC)c1\C=C\C(=O)NCCCC

InChI:

InChI=1/C15H21NO3/c1-4-5-11-16-15(17)10-9-12-13(18-2)7-6-8-14(12)19-3/h6-10H,4-5,11H2,1-3H3,(H,16,17)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7865 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -3.18179	SlogP: 2.6333	Reactive groups: 0

Topological Properties
Globularity: 0.0304932	Sterimol/B1: 2.54078	Sterimol/B2: 3.92778	Sterimol/B3: 5.47874
Sterimol/B4: 5.87517	Sterimol/L: 17.0812

Surface and Volume Properties
Accessible surface: 558.036	Positive charged surface: 431.887	Negative charged surface: 126.149	Volume: 272.875
Hydrophobic surface: 476.786	Hydrophilic surface: 81.25

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.