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MMsINC code: MMs02366069

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

OC(C(O)=O)(c1ccccc1C)c1ccccc1

InChI:

InChI=1/C15H14O3/c1-11-7-5-6-10-13(11)15(18,14(16)17)12-8-3-2-4-9-12/h2-10,18H,1H3,(H,16,17)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.121 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.39356	SlogP: 2.62702	Reactive groups: 0

Topological Properties
Globularity: 0.28298	Sterimol/B1: 2.45688	Sterimol/B2: 3.27353	Sterimol/B3: 5.20981
Sterimol/B4: 7.09594	Sterimol/L: 11.6509

Surface and Volume Properties
Accessible surface: 429.694	Positive charged surface: 232.635	Negative charged surface: 197.058	Volume: 232.875
Hydrophobic surface: 329.109	Hydrophilic surface: 100.585

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

MMs02366070
NCID-ZINC01758655