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MMsINC code: MMs00080545

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

o1c(ccc1CCC(O)=O)-c1ccccc1

InChI:

InChI=1/C13H12O3/c14-13(15)9-7-11-6-8-12(16-11)10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3708 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.44442	SlogP: 2.96377	Reactive groups: 0

Topological Properties
Globularity: 0.0338543	Sterimol/B1: 2.81361	Sterimol/B2: 3.13695	Sterimol/B3: 3.40877
Sterimol/B4: 5.11935	Sterimol/L: 15.1561

Surface and Volume Properties
Accessible surface: 448.102	Positive charged surface: 256.701	Negative charged surface: 191.401	Volume: 211.25
Hydrophobic surface: 344.764	Hydrophilic surface: 103.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00080546
ASINEX-ZINC00132898