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MMsINC code: MMs02549586

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

O=C1C=C(Nc2ccccc2C(O)=O)CCC1

InChI:

InChI=1/C13H13NO3/c15-10-5-3-4-9(8-10)14-12-7-2-1-6-11(12)13(16)17/h1-2,6-8,14H,3-5H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2263 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.16791	SlogP: 2.4336	Reactive groups: 1

Topological Properties
Globularity: 0.179061	Sterimol/B1: 3.64142	Sterimol/B2: 4.08655	Sterimol/B3: 4.1667
Sterimol/B4: 5.69986	Sterimol/L: 12.1572

Surface and Volume Properties
Accessible surface: 428.062	Positive charged surface: 267.544	Negative charged surface: 160.518	Volume: 217.125
Hydrophobic surface: 290.637	Hydrophilic surface: 137.425

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02549587
OAKWOOD-ZINC04244904