MMsINC Database Search


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MMsINC code: MMs02757364

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O1c2c(ccc3oc(C(OCC)=O)c(c23)CC)C(=CC1=O)C

InChI:

InChI=1/C17H16O5/c1-4-10-14-12(21-16(10)17(19)20-5-2)7-6-11-9(3)8-13(18)22-15(11)14/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5814 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -6.08428	SlogP: 3.49417	Reactive groups: 0

Topological Properties
Globularity: 0.0245863	Sterimol/B1: 2.04631	Sterimol/B2: 2.56281	Sterimol/B3: 3.51492
Sterimol/B4: 7.80406	Sterimol/L: 16.5884

Surface and Volume Properties
Accessible surface: 531.877	Positive charged surface: 336.605	Negative charged surface: 191.179	Volume: 277.375
Hydrophobic surface: 391.295	Hydrophilic surface: 140.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.