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MMsINC code: MMs02552052

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

o1c(ccc1\C=C\C(O)=O)-c1ccc(cc1)C

InChI:

InChI=1/C14H12O3/c1-10-2-4-11(5-3-10)13-8-6-12(17-13)7-9-14(15)16/h2-9H,1H3,(H,15,16)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1817 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -4.48077	SlogP: 3.35282	Reactive groups: 0

Topological Properties
Globularity: 0.00378372	Sterimol/B1: 2.1037	Sterimol/B2: 2.5123	Sterimol/B3: 3.15711
Sterimol/B4: 5.77921	Sterimol/L: 15.3604

Surface and Volume Properties
Accessible surface: 467.25	Positive charged surface: 245.959	Negative charged surface: 221.292	Volume: 224.25
Hydrophobic surface: 362.244	Hydrophilic surface: 105.006

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02552053
OAKWOOD-ZINC04294431