MMsINC Database Search


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MMsINC code: MMs00003191

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

O(c1cc(ccc1)C=O)c1ccc(OC)cc1

InChI:

InChI=1/C14H12O3/c1-16-12-5-7-13(8-6-12)17-14-4-2-3-11(9-14)10-15/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9808 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.22408	SlogP: 3.3	Reactive groups: 1

Topological Properties
Globularity: 0.0889038	Sterimol/B1: 3.19124	Sterimol/B2: 3.76386	Sterimol/B3: 4.36855
Sterimol/B4: 4.58129	Sterimol/L: 14.8031

Surface and Volume Properties
Accessible surface: 448.618	Positive charged surface: 284.326	Negative charged surface: 164.292	Volume: 222.125
Hydrophobic surface: 376.622	Hydrophilic surface: 71.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.