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MMsINC code: MMs00783870

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O1CCCC1C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C12H13NO4/c14-11(10-2-1-7-17-10)13-9-5-3-8(4-6-9)12(15)16/h3-6,10H,1-2,7H2,(H,13,14)(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1531 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -2.25139	SlogP: 1.5023	Reactive groups: 0

Topological Properties
Globularity: 0.0285851	Sterimol/B1: 2.4861	Sterimol/B2: 2.92813	Sterimol/B3: 3.26209
Sterimol/B4: 5.06939	Sterimol/L: 15.1566

Surface and Volume Properties
Accessible surface: 455.029	Positive charged surface: 293.862	Negative charged surface: 161.167	Volume: 215.375
Hydrophobic surface: 304.706	Hydrophilic surface: 150.323

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00783871
CHEMBRIDGE-ZINC04750399