MMsINC Database Search


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MMsINC code: MMs02567050

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(C(=O)CCC)CC(=O)NCc1ccccc1

InChI:

InChI=1/C13H17NO3/c1-2-6-13(16)17-10-12(15)14-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8636 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.66353	SlogP: 1.9125	Reactive groups: 1

Topological Properties
Globularity: 0.0395652	Sterimol/B1: 3.23938	Sterimol/B2: 3.6245	Sterimol/B3: 3.62885
Sterimol/B4: 3.66803	Sterimol/L: 18.1292

Surface and Volume Properties
Accessible surface: 509.263	Positive charged surface: 336.882	Negative charged surface: 172.381	Volume: 239.875
Hydrophobic surface: 391.398	Hydrophilic surface: 117.865

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.