MMsINC Database Search


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MMsINC code: MMs00505755

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

O1c2cc(OC(OC)=O)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C15H14O5/c1-18-15(17)19-9-6-7-11-10-4-2-3-5-12(10)14(16)20-13(11)8-9/h6-8H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0025 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -4.46973	SlogP: 3.0784	Reactive groups: 0

Topological Properties
Globularity: 0.0427258	Sterimol/B1: 2.51376	Sterimol/B2: 3.69186	Sterimol/B3: 3.83232
Sterimol/B4: 5.18124	Sterimol/L: 16.2397

Surface and Volume Properties
Accessible surface: 489.667	Positive charged surface: 326.742	Negative charged surface: 162.924	Volume: 247
Hydrophobic surface: 371.56	Hydrophilic surface: 118.107

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.