MMsINC Database Search


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MMsINC code: MMs03374178

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

O1c2c(C=CC1=O)c(OC(C)C)c1c(occ1)c2OC

InChI:

InChI=1/C15H14O5/c1-8(2)19-12-9-4-5-11(16)20-14(9)15(17-3)13-10(12)6-7-18-13/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5439 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -4.97151	SlogP: 3.1608	Reactive groups: 0

Topological Properties
Globularity: 0.0431483	Sterimol/B1: 2.26437	Sterimol/B2: 3.19509	Sterimol/B3: 4.95091
Sterimol/B4: 7.09902	Sterimol/L: 13.054

Surface and Volume Properties
Accessible surface: 474.754	Positive charged surface: 286.826	Negative charged surface: 183.57	Volume: 251.125
Hydrophobic surface: 348.73	Hydrophilic surface: 126.024

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.