MMsINC Database Search


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MMsINC code: MMs01304211

Type: Neutral
Formula: C₁₉H₂₂O₄

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(OCC(=O)C(C)(C)C)c2C

InChI:

InChI=1/C19H22O4/c1-11-15(22-10-16(20)19(2,3)4)9-8-13-12-6-5-7-14(12)18(21)23-17(11)13/h8-9H,5-7,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3393 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -4.6864	SlogP: 3.84552	Reactive groups: 1

Topological Properties
Globularity: 0.0328667	Sterimol/B1: 2.06814	Sterimol/B2: 3.57931	Sterimol/B3: 3.66764
Sterimol/B4: 7.12205	Sterimol/L: 17.0281

Surface and Volume Properties
Accessible surface: 574.115	Positive charged surface: 377.136	Negative charged surface: 196.978	Volume: 311.375
Hydrophobic surface: 438.648	Hydrophilic surface: 135.467

Pharmacophoric Properties
Hydrogen bond donors: 0	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.