MMsINC Database Search


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MMsINC code: MMs02551772

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

o1c(ccc1\C=C\C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C15H14O3/c1-2-17-15(16)11-9-13-8-10-14(18-13)12-6-4-3-5-7-12/h3-11H,2H2,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3407 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -4.74639	SlogP: 3.5229	Reactive groups: 0

Topological Properties
Globularity: 0.00539874	Sterimol/B1: 2.37498	Sterimol/B2: 2.37528	Sterimol/B3: 3.23687
Sterimol/B4: 6.9671	Sterimol/L: 16.9684

Surface and Volume Properties
Accessible surface: 504.602	Positive charged surface: 292.401	Negative charged surface: 212.201	Volume: 247.25
Hydrophobic surface: 435.879	Hydrophilic surface: 68.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.