MMsINC Database Search


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MMsINC code: MMs03147451

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

O1c2c(C=CC1=O)c(OCC)c1c(occ1)c2OCC

InChI:

InChI=1/C15H14O5/c1-3-17-12-9-5-6-11(16)20-14(9)15(18-4-2)13-10(12)7-8-19-13/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7769 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -4.97151	SlogP: 3.1624	Reactive groups: 0

Topological Properties
Globularity: 0.0302113	Sterimol/B1: 2.4191	Sterimol/B2: 2.65057	Sterimol/B3: 5.92365
Sterimol/B4: 6.28636	Sterimol/L: 14.4738

Surface and Volume Properties
Accessible surface: 496.531	Positive charged surface: 301.297	Negative charged surface: 190.742	Volume: 252.5
Hydrophobic surface: 368.058	Hydrophilic surface: 128.473

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.