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MMsINC code: MMs00610608

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O1CCCC1C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C12H13NO4/c14-11(10-5-2-6-17-10)13-9-4-1-3-8(7-9)12(15)16/h1,3-4,7,10H,2,5-6H2,(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)=62.5699 kcal/mol

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

Topological Properties
Globularity: 0.0304902	Sterimol/B1: 2.42333	Sterimol/B2: 2.92514	Sterimol/B3: 3.24562
Sterimol/B4: 6.46303	Sterimol/L: 13.9725

Surface and Volume Properties
Accessible surface: 446.219	Positive charged surface: 291.646	Negative charged surface: 154.573	Volume: 216.75
Hydrophobic surface: 297.051	Hydrophilic surface: 149.168

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

MMs00610609
CHEMBRIDGE-ZINC00367880