MMsINC Database Search


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MMsINC code: MMs02144165

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(ccc(OC(=O)C)c2)C(=O)CC1c1ccccc1

InChI:

InChI=1/C17H14O4/c1-11(18)20-13-7-8-14-15(19)10-16(21-17(14)9-13)12-5-3-2-4-6-12/h2-9,16H,10H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5147 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -3.89235	SlogP: 3.4139	Reactive groups: 0

Topological Properties
Globularity: 0.0592304	Sterimol/B1: 2.48024	Sterimol/B2: 3.222	Sterimol/B3: 3.86487
Sterimol/B4: 7.35125	Sterimol/L: 16.0572

Surface and Volume Properties
Accessible surface: 518.898	Positive charged surface: 290.611	Negative charged surface: 228.287	Volume: 266.625
Hydrophobic surface: 432.521	Hydrophilic surface: 86.377

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.