MMsINC Database Search


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MMsINC code: MMs02187989

Type: Neutral
Formula: C₁₅H₁₆O₄

SMILES:

O1c2c(C(=O)C=C1C)c(O)c1CCC(COc1c2)C

InChI:

InChI=1/C15H16O4/c1-8-3-4-10-12(18-7-8)6-13-14(15(10)17)11(16)5-9(2)19-13/h5-6,8,17H,3-4,7H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5325 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -3.26556	SlogP: 2.83217	Reactive groups: 1

Topological Properties
Globularity: 0.0512637	Sterimol/B1: 2.65375	Sterimol/B2: 3.12881	Sterimol/B3: 3.4375
Sterimol/B4: 5.96172	Sterimol/L: 14.4084

Surface and Volume Properties
Accessible surface: 464.552	Positive charged surface: 307.285	Negative charged surface: 157.268	Volume: 244.125
Hydrophobic surface: 360.301	Hydrophilic surface: 104.251

Pharmacophoric Properties
Hydrogen bond donors: 1	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.