MMsINC Database Search


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MMsINC code: MMs00529466

Type: Neutral
Formula: C₁₃H₁₀O₄

SMILES:

O1c2c(C=C(C(OCC=C)=O)C1=O)cccc2

InChI:

InChI=1/C13H10O4/c1-2-7-16-12(14)10-8-9-5-3-4-6-11(9)17-13(10)15/h2-6,8H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7566 kcal/mol

Physical Properties
Molecular Weight: 230.219 g/mol	logS: -3.68499	SlogP: 1.7182	Reactive groups: 0

Topological Properties
Globularity: 0.0136427	Sterimol/B1: 2.097	Sterimol/B2: 3.21694	Sterimol/B3: 3.63879
Sterimol/B4: 4.24691	Sterimol/L: 15.4386

Surface and Volume Properties
Accessible surface: 445.292	Positive charged surface: 242.73	Negative charged surface: 202.562	Volume: 212
Hydrophobic surface: 290.218	Hydrophilic surface: 155.074

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.