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MMsINC code: MMs03547969

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

Oc1ccc(cc1)CC(n1cccc1)C(O)=O

InChI:

InChI=1/C13H13NO3/c15-11-5-3-10(4-6-11)9-12(13(16)17)14-7-1-2-8-14/h1-8,12,15H,9H2,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5496 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -1.18537	SlogP: 2.15757	Reactive groups: 0

Topological Properties
Globularity: 0.0775651	Sterimol/B1: 2.32634	Sterimol/B2: 3.65689	Sterimol/B3: 3.81407
Sterimol/B4: 4.08699	Sterimol/L: 14.0738

Surface and Volume Properties
Accessible surface: 439.594	Positive charged surface: 255.421	Negative charged surface: 184.173	Volume: 222.875
Hydrophobic surface: 294.346	Hydrophilic surface: 145.248

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03547970
PUBCHEM-ZINC06118975