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MMsINC code: MMs02854161

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

Oc1cc(ccc1O)C(=O)CNC1CCCC1

InChI:

InChI=1/C13H17NO3/c15-11-6-5-9(7-12(11)16)13(17)8-14-10-3-1-2-4-10/h5-7,10,14-16H,1-4,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6448 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -1.68875	SlogP: 1.8127	Reactive groups: 0

Topological Properties
Globularity: 0.0394373	Sterimol/B1: 3.06123	Sterimol/B2: 3.35265	Sterimol/B3: 3.38433
Sterimol/B4: 4.85471	Sterimol/L: 15.1525

Surface and Volume Properties
Accessible surface: 472.57	Positive charged surface: 324.191	Negative charged surface: 148.379	Volume: 231.625
Hydrophobic surface: 329.115	Hydrophilic surface: 143.455

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02854162
PUBCHEM-ZINC02018528