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MMsINC code: MMs02660034

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

OC(=O)C(CC(=O)c1cc(N)ccc1)C

InChI:

InChI=1/C11H13NO3/c1-7(11(14)15)5-10(13)8-3-2-4-9(12)6-8/h2-4,6-7H,5,12H2,1H3,(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.528 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.37212	SlogP: 1.5623	Reactive groups: 0

Topological Properties
Globularity: 0.0341736	Sterimol/B1: 2.22202	Sterimol/B2: 2.42845	Sterimol/B3: 3.58338
Sterimol/B4: 5.66462	Sterimol/L: 13.9422

Surface and Volume Properties
Accessible surface: 418.129	Positive charged surface: 259.259	Negative charged surface: 158.869	Volume: 198.25
Hydrophobic surface: 222.652	Hydrophilic surface: 195.477

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02660035
PUBCHEM-ZINC00345363