MMsINC Database Search


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MMsINC code: MMs02543166

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O(C)c1ccc(cc1)-c1ccccc1CC(O)=O

InChI:

InChI=1/C15H14O3/c1-18-13-8-6-11(7-9-13)14-5-3-2-4-12(14)10-15(16)17/h2-9H,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6324 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.89251	SlogP: 2.98927	Reactive groups: 0

Topological Properties
Globularity: 0.130515	Sterimol/B1: 2.80593	Sterimol/B2: 4.24279	Sterimol/B3: 4.3022
Sterimol/B4: 5.31126	Sterimol/L: 14.1965

Surface and Volume Properties
Accessible surface: 457.018	Positive charged surface: 293.502	Negative charged surface: 161.188	Volume: 236.75
Hydrophobic surface: 362.801	Hydrophilic surface: 94.217

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

MMs02543167
OAKWOOD-ZINC01259315