MMsINC Database Search


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MMsINC code: MMs01619619

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

o1cccc1\C=C\C(OCc1ccccc1)=O

InChI:

InChI=1/C14H12O3/c15-14(9-8-13-7-4-10-16-13)17-11-12-5-2-1-3-6-12/h1-10H,11H2/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3227 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.7919	SlogP: 3.3026	Reactive groups: 0

Topological Properties
Globularity: 0.0498884	Sterimol/B1: 3.17989	Sterimol/B2: 3.6171	Sterimol/B3: 3.61949
Sterimol/B4: 5.03645	Sterimol/L: 16.5621

Surface and Volume Properties
Accessible surface: 481.231	Positive charged surface: 245.057	Negative charged surface: 236.174	Volume: 225.875
Hydrophobic surface: 427.308	Hydrophilic surface: 53.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.