MMsINC Database Search


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MMsINC code: MMs01483974

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

Oc1ccccc1C(OCC(=O)NCC=C)=O

InChI:

InChI=1/C12H13NO4/c1-2-7-13-11(15)8-17-12(16)9-5-3-4-6-10(9)14/h2-6,14H,1,7-8H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0683 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -2.07346	SlogP: 0.8512	Reactive groups: 0

Topological Properties
Globularity: 0.0141821	Sterimol/B1: 2.18908	Sterimol/B2: 3.30503	Sterimol/B3: 4.17629
Sterimol/B4: 4.27646	Sterimol/L: 16.799

Surface and Volume Properties
Accessible surface: 481.527	Positive charged surface: 295.857	Negative charged surface: 185.669	Volume: 224.125
Hydrophobic surface: 290.859	Hydrophilic surface: 190.668

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.