MMsINC Database Search


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MMsINC code: MMs02440578

Type: Neutral
Formula: C₁₅H₁₂O₆

SMILES:

O1C=C(OC)C(=O)C=C1\C=C/C(=O)c1cc(O)c(O)cc1

InChI:

InChI=1/C15H12O6/c1-20-15-8-21-10(7-14(15)19)3-5-11(16)9-2-4-12(17)13(18)6-9/h2-8,17-18H,1H3/b5-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.115 kcal/mol

Physical Properties
Molecular Weight: 288.255 g/mol	logS: -3.22332	SlogP: 1.8077	Reactive groups: 1

Topological Properties
Globularity: 0.0383035	Sterimol/B1: 2.2133	Sterimol/B2: 2.39888	Sterimol/B3: 3.58876
Sterimol/B4: 7.98589	Sterimol/L: 14.7525

Surface and Volume Properties
Accessible surface: 499.942	Positive charged surface: 296.816	Negative charged surface: 203.126	Volume: 254.375
Hydrophobic surface: 327.814	Hydrophilic surface: 172.128

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.