MMsINC Database Search


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MMsINC code: MMs02091686

Type: Neutral
Formula: C₁₄H₁₀O₄

SMILES:

O1c2c(C=CC1=O)cc1c(occ1)c2OCC=C

InChI:

InChI=1/C14H10O4/c1-2-6-16-14-12-10(5-7-17-12)8-9-3-4-11(15)18-13(9)14/h2-5,7-8H,1,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.772 kcal/mol

Physical Properties
Molecular Weight: 242.23 g/mol	logS: -4.76294	SlogP: 2.9298	Reactive groups: 0

Topological Properties
Globularity: 0.0328854	Sterimol/B1: 2.28772	Sterimol/B2: 2.86205	Sterimol/B3: 5.73234
Sterimol/B4: 6.41333	Sterimol/L: 12.3451

Surface and Volume Properties
Accessible surface: 454.185	Positive charged surface: 231.11	Negative charged surface: 218.143	Volume: 224.375
Hydrophobic surface: 317.873	Hydrophilic surface: 136.312

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.