MMsINC Database Search


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MMsINC code: MMs01329311

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

O(C(=O)c1ccccc1)CC(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C17H21NO3/c19-16(18-12-11-14-7-3-1-4-8-14)13-21-17(20)15-9-5-2-6-10-15/h2,5-7,9-10H,1,3-4,8,11-13H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6199 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -3.90653	SlogP: 2.8501	Reactive groups: 0

Topological Properties
Globularity: 0.0296207	Sterimol/B1: 3.14935	Sterimol/B2: 3.46171	Sterimol/B3: 3.48025
Sterimol/B4: 5.37435	Sterimol/L: 19.4458

Surface and Volume Properties
Accessible surface: 584.998	Positive charged surface: 389.469	Negative charged surface: 195.529	Volume: 293.375
Hydrophobic surface: 479.031	Hydrophilic surface: 105.967

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.