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MMsINC code: MMs02917939

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

OC(=O)c1ccc(cc1)CNC(=O)C1CCC1

InChI:

InChI=1/C13H15NO3/c15-12(10-2-1-3-10)14-8-9-4-6-11(7-5-9)13(16)17/h4-7,10H,1-3,8H2,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0506 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.32449	SlogP: 2.0675	Reactive groups: 0

Topological Properties
Globularity: 0.064294	Sterimol/B1: 2.44019	Sterimol/B2: 3.20248	Sterimol/B3: 3.5993
Sterimol/B4: 4.89652	Sterimol/L: 15.2615

Surface and Volume Properties
Accessible surface: 467.666	Positive charged surface: 172.22	Negative charged surface: 128.527	Volume: 227.25
Hydrophobic surface: 329.94	Hydrophilic surface: 137.726

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02917940
PUBCHEM-ZINC02758485