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MMsINC code: MMs02326942

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

Oc1ccc(cc1)C(C(O)=O)c1ccccc1

InChI:

InChI=1/C14H12O3/c15-12-8-6-11(7-9-12)13(14(16)17)10-4-2-1-3-5-10/h1-9,13,15H,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6231 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -2.69626	SlogP: 2.6087	Reactive groups: 0

Topological Properties
Globularity: 0.270483	Sterimol/B1: 2.41243	Sterimol/B2: 3.51851	Sterimol/B3: 4.12557
Sterimol/B4: 6.818	Sterimol/L: 12.2169

Surface and Volume Properties
Accessible surface: 436.168	Positive charged surface: 244.575	Negative charged surface: 191.594	Volume: 217.625
Hydrophobic surface: 302.664	Hydrophilic surface: 133.504

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

MMs02326943
NCID-ZINC01696150