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MMsINC code: MMs00054837

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

O(C)c1ccccc1-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H12O3/c1-17-13-5-3-2-4-12(13)10-6-8-11(9-7-10)14(15)16/h2-9H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7348 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.83104	SlogP: 3.0604	Reactive groups: 0

Topological Properties
Globularity: 0.0538252	Sterimol/B1: 2.33174	Sterimol/B2: 2.41207	Sterimol/B3: 3.43702
Sterimol/B4: 7.26971	Sterimol/L: 13.8255

Surface and Volume Properties
Accessible surface: 447.958	Positive charged surface: 274.673	Negative charged surface: 168.408	Volume: 223
Hydrophobic surface: 349.783	Hydrophilic surface: 98.175

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

MMs00054838
APOLLO-ZINC02574066