MMsINC Database Search


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MMsINC code: MMs02100369

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

o1c2c(cc1\C=C\C(OC)=O)cccc2

InChI:

InChI=1/C12H10O3/c1-14-12(13)7-6-10-8-9-4-2-3-5-11(9)15-10/h2-8H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3212 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.87068	SlogP: 2.619	Reactive groups: 0

Topological Properties
Globularity: 0.0043179	Sterimol/B1: 2.37448	Sterimol/B2: 2.37591	Sterimol/B3: 3.62996
Sterimol/B4: 4.54594	Sterimol/L: 15.1504

Surface and Volume Properties
Accessible surface: 424.856	Positive charged surface: 259.827	Negative charged surface: 159.891	Volume: 196.75
Hydrophobic surface: 372.26	Hydrophilic surface: 52.596

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.