MMsINC Database Search


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MMsINC code: MMs02300578

Type: Neutral
Formula: C₁₃H₁₀O₃

SMILES:

O=C1CC(=CC=C1c1ccccc1)C(O)=O

InChI:

InChI=1/C13H10O3/c14-12-8-10(13(15)16)6-7-11(12)9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1292 kcal/mol

Physical Properties
Molecular Weight: 214.22 g/mol	logS: -2.74721	SlogP: 2.0538	Reactive groups: 1

Topological Properties
Globularity: 0.0775694	Sterimol/B1: 3.00359	Sterimol/B2: 3.24452	Sterimol/B3: 3.44608
Sterimol/B4: 3.9683	Sterimol/L: 14.1207

Surface and Volume Properties
Accessible surface: 423.949	Positive charged surface: 231.922	Negative charged surface: 192.028	Volume: 203.875
Hydrophobic surface: 290.69	Hydrophilic surface: 133.259

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02300579
NCID-ZINC01664282