MMsINC Database Search


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MMsINC code: MMs00605627

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C14H14O5/c1-7-9-4-5-11(15)8(2)13(9)19-14(17)10(7)6-12(16)18-3/h4-5,15H,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9653 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -3.1996	SlogP: 1.95622	Reactive groups: 1

Topological Properties
Globularity: 0.0711223	Sterimol/B1: 2.24859	Sterimol/B2: 3.03458	Sterimol/B3: 3.80872
Sterimol/B4: 6.58522	Sterimol/L: 14.9611

Surface and Volume Properties
Accessible surface: 470.993	Positive charged surface: 314.148	Negative charged surface: 156.845	Volume: 238.875
Hydrophobic surface: 346.525	Hydrophilic surface: 124.468

Pharmacophoric Properties
Hydrogen bond donors: 1	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.