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MMsINC code: MMs01250633

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O(CC(O)=O)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C15H14O3/c16-15(17)11-18-14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8462 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.23403	SlogP: 2.74077	Reactive groups: 0

Topological Properties
Globularity: 0.134009	Sterimol/B1: 2.12134	Sterimol/B2: 3.08319	Sterimol/B3: 4.63685
Sterimol/B4: 7.92582	Sterimol/L: 12.28

Surface and Volume Properties
Accessible surface: 461.526	Positive charged surface: 267.972	Negative charged surface: 193.554	Volume: 237.75
Hydrophobic surface: 367.332	Hydrophilic surface: 94.194

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

MMs01250634
ENAMINE-ZINC02390401