MMsINC Database Search


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MMsINC code: MMs00495004

Type: Neutral
Formula: C₁₁H₁₀O₄

SMILES:

O1c2c(C=CC1=O)ccc(O)c2C(O)C

InChI:

InChI=1/C11H10O4/c1-6(12)10-8(13)4-2-7-3-5-9(14)15-11(7)10/h2-6,12-13H,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3479 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -2.50728	SlogP: 1.4732	Reactive groups: 0

Topological Properties
Globularity: 0.0750114	Sterimol/B1: 2.25815	Sterimol/B2: 3.4086	Sterimol/B3: 4.10435
Sterimol/B4: 6.22039	Sterimol/L: 10.5528

Surface and Volume Properties
Accessible surface: 378.329	Positive charged surface: 214.28	Negative charged surface: 164.048	Volume: 184.75
Hydrophobic surface: 224.84	Hydrophilic surface: 153.489

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.