MMsINC Database Search


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MMsINC code: MMs02693781

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

o1cccc1\C=C\C(Oc1ccccc1C(=O)C)=O

InChI:

InChI=1/C15H12O4/c1-11(16)13-6-2-3-7-14(13)19-15(17)9-8-12-5-4-10-18-12/h2-10H,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1413 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -4.0686	SlogP: 3.101	Reactive groups: 0

Topological Properties
Globularity: 0.0503429	Sterimol/B1: 2.37609	Sterimol/B2: 3.40206	Sterimol/B3: 3.57608
Sterimol/B4: 7.54007	Sterimol/L: 15.767

Surface and Volume Properties
Accessible surface: 492.422	Positive charged surface: 253.238	Negative charged surface: 239.184	Volume: 243.125
Hydrophobic surface: 427.496	Hydrophilic surface: 64.926

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.