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MMsINC code: MMs01882478

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O=C1CCCCC1c1nccc(c1)C(O)=O

InChI:

InChI=1/C12H13NO3/c14-11-4-2-1-3-9(11)10-7-8(12(15)16)5-6-13-10/h5-7,9H,1-4H2,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8502 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -1.43952	SlogP: 2.0065	Reactive groups: 0

Topological Properties
Globularity: 0.0976676	Sterimol/B1: 3.07542	Sterimol/B2: 3.47196	Sterimol/B3: 3.53822
Sterimol/B4: 5.26302	Sterimol/L: 12.5578

Surface and Volume Properties
Accessible surface: 413.238	Positive charged surface: 283.893	Negative charged surface: 129.344	Volume: 206
Hydrophobic surface: 281.784	Hydrophilic surface: 131.454

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01882479
IBS-ZINC04228187