MMsINC Database Search


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MMsINC code: MMs00597385

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)N1CCCC1

InChI:

InChI=1/C13H17NO3/c1-16-11-6-5-10(9-12(11)17-2)13(15)14-7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9226 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.07816	SlogP: 1.9398	Reactive groups: 0

Topological Properties
Globularity: 0.0542563	Sterimol/B1: 3.15016	Sterimol/B2: 3.37561	Sterimol/B3: 4.13111
Sterimol/B4: 5.93168	Sterimol/L: 14.3718

Surface and Volume Properties
Accessible surface: 464.599	Positive charged surface: 363.044	Negative charged surface: 101.556	Volume: 233
Hydrophobic surface: 408.234	Hydrophilic surface: 56.365

Pharmacophoric Properties
Hydrogen bond donors: 0	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.