MMsINC Database Search


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MMsINC code: MMs02690303

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

O1c2c(c(O)c(CC=C)c(O)c2)C(=O)C=C1C

InChI:

InChI=1/C13H12O4/c1-3-4-8-9(14)6-11-12(13(8)16)10(15)5-7(2)17-11/h3,5-6,14,16H,1,4H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3792 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -3.22221	SlogP: 2.30517	Reactive groups: 1

Topological Properties
Globularity: 0.0551409	Sterimol/B1: 3.07569	Sterimol/B2: 3.07894	Sterimol/B3: 4.17106
Sterimol/B4: 4.84255	Sterimol/L: 13.45

Surface and Volume Properties
Accessible surface: 437.485	Positive charged surface: 264.251	Negative charged surface: 173.234	Volume: 215.625
Hydrophobic surface: 282.8	Hydrophilic surface: 154.685

Pharmacophoric Properties
Hydrogen bond donors: 2	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.