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MMsINC code: MMs03309865

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

O(Cn1cc(c2c1cccc2)\C=C\C(O)=O)C

InChI:

InChI=1/C13H13NO3/c1-17-9-14-8-10(6-7-13(15)16)11-4-2-3-5-12(11)14/h2-8H,9H2,1H3,(H,15,16)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7377 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -1.89215	SlogP: 2.6094	Reactive groups: 0

Topological Properties
Globularity: 0.0130436	Sterimol/B1: 2.37447	Sterimol/B2: 2.38023	Sterimol/B3: 2.50499
Sterimol/B4: 9.78203	Sterimol/L: 12.5195

Surface and Volume Properties
Accessible surface: 462.765	Positive charged surface: 277.277	Negative charged surface: 180.133	Volume: 226.125
Hydrophobic surface: 335.671	Hydrophilic surface: 127.094

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

MMs03309866
PUBCHEM-ZINC05570035