MMsINC Database Search


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MMsINC code: MMs02202096

Type: Neutral
Formula: C₁₇H₂₀O₅

SMILES:

O1c2cc(O)c(cc2C=C(C(OC)=O)C1=O)CCCCCC

InChI:

InChI=1/C17H20O5/c1-3-4-5-6-7-11-8-12-9-13(16(19)21-2)17(20)22-15(12)10-14(11)18/h8-10,18H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.535 kcal/mol

Physical Properties
Molecular Weight: 304.342 g/mol	logS: -5.56338	SlogP: 2.99037	Reactive groups: 0

Topological Properties
Globularity: 0.0425702	Sterimol/B1: 2.50217	Sterimol/B2: 2.70008	Sterimol/B3: 4.65635
Sterimol/B4: 6.51865	Sterimol/L: 19.5452

Surface and Volume Properties
Accessible surface: 578.439	Positive charged surface: 406.268	Negative charged surface: 172.17	Volume: 294.125
Hydrophobic surface: 419.838	Hydrophilic surface: 158.601

Pharmacophoric Properties
Hydrogen bond donors: 1	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.