MMsINC Database Search


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MMsINC code: MMs02300209

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

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

InChI:

InChI=1/C15H14O3/c16-13-8-6-12(7-9-13)14(10-15(17)18)11-4-2-1-3-5-11/h1-9,14,16H,10H2,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2649 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -2.57818	SlogP: 2.9988	Reactive groups: 0

Topological Properties
Globularity: 0.248929	Sterimol/B1: 2.33504	Sterimol/B2: 3.53603	Sterimol/B3: 4.06687
Sterimol/B4: 7.76534	Sterimol/L: 11.782

Surface and Volume Properties
Accessible surface: 459.325	Positive charged surface: 266.831	Negative charged surface: 192.494	Volume: 234.625
Hydrophobic surface: 322.299	Hydrophilic surface: 137.026

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02300210
NCID-ZINC01663893