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MMsINC code: MMs02219256

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O(C(C(O)=O)C)c1ccccc1-c1ccccc1

InChI:

InChI=1/C15H14O3/c1-11(15(16)17)18-14-10-6-5-9-13(14)12-7-3-2-4-8-12/h2-11H,1H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1235 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -4.18469	SlogP: 3.2055	Reactive groups: 0

Topological Properties
Globularity: 0.116933	Sterimol/B1: 2.22476	Sterimol/B2: 4.39601	Sterimol/B3: 4.42265
Sterimol/B4: 6.44778	Sterimol/L: 11.7458

Surface and Volume Properties
Accessible surface: 465.256	Positive charged surface: 266.302	Negative charged surface: 194.431	Volume: 238
Hydrophobic surface: 358.258	Hydrophilic surface: 106.998

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02219257
NCID-ZINC01555593