MMsINC Database Search


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MMsINC code: MMs02262661

Type: Neutral
Formula: C₁₇H₁₂O₅

SMILES:

Oc1c2c(C(=O)C3(c4c(CC3)cccc4O)C2=O)c(O)cc1

InChI:

InChI=1/C17H12O5/c18-9-4-5-10(19)13-12(9)15(21)17(16(13)22)7-6-8-2-1-3-11(20)14(8)17/h1-5,18-20H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6033 kcal/mol

Physical Properties
Molecular Weight: 296.278 g/mol	logS: -3.33527	SlogP: 2.06657	Reactive groups: 0

Topological Properties
Globularity: 0.208482	Sterimol/B1: 3.1957	Sterimol/B2: 3.55085	Sterimol/B3: 4.93253
Sterimol/B4: 5.42197	Sterimol/L: 13.026

Surface and Volume Properties
Accessible surface: 473.346	Positive charged surface: 269.882	Negative charged surface: 203.464	Volume: 257
Hydrophobic surface: 303.131	Hydrophilic surface: 170.215

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.