MMsINC Database Search


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MMsINC code: MMs03307391

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

Oc1c2c(cc(O)c1)C(=O)c1c(c(cc(O)c1)CCC)C2=O

InChI:

InChI=1/C17H14O5/c1-2-3-8-4-9(18)5-11-14(8)17(22)15-12(16(11)21)6-10(19)7-13(15)20/h4-7,18-20H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6437 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.30351	SlogP: 2.53127	Reactive groups: 0

Topological Properties
Globularity: 0.0463714	Sterimol/B1: 2.14948	Sterimol/B2: 2.42656	Sterimol/B3: 3.15978
Sterimol/B4: 8.61358	Sterimol/L: 13.6794

Surface and Volume Properties
Accessible surface: 501.594	Positive charged surface: 317.609	Negative charged surface: 183.984	Volume: 266.625
Hydrophobic surface: 288.451	Hydrophilic surface: 213.143

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.