MMsINC Database Search


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MMsINC code: MMs00850031

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

O1c2c(ccc(OCC(OC)=O)c2)C(C)=C(C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6266 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -3.5769	SlogP: 1.9508	Reactive groups: 1

Topological Properties
Globularity: 0.010857	Sterimol/B1: 1.99504	Sterimol/B2: 2.37724	Sterimol/B3: 2.52544
Sterimol/B4: 6.45376	Sterimol/L: 16.7318

Surface and Volume Properties
Accessible surface: 489.983	Positive charged surface: 312.272	Negative charged surface: 177.711	Volume: 240.125
Hydrophobic surface: 373.574	Hydrophilic surface: 116.409

Pharmacophoric Properties
Hydrogen bond donors: 0	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.