MMsINC Database Search


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MMsINC code: MMs02092158

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

o1cccc1\C=C\C(=O)c1ccc(OC)cc1O

InChI:

InChI=1/C14H12O4/c1-17-11-4-6-12(14(16)9-11)13(15)7-5-10-3-2-8-18-10/h2-9,16H,1H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6854 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -3.40351	SlogP: 2.8899	Reactive groups: 1

Topological Properties
Globularity: 0.00502771	Sterimol/B1: 2.35655	Sterimol/B2: 2.39136	Sterimol/B3: 2.63247
Sterimol/B4: 6.78562	Sterimol/L: 16.0603

Surface and Volume Properties
Accessible surface: 479.811	Positive charged surface: 277.634	Negative charged surface: 202.177	Volume: 230
Hydrophobic surface: 390.266	Hydrophilic surface: 89.545

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