MMsINC Database Search


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MMsINC code: MMs01783618

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)NCC=C)C1=O

InChI:

InChI=1/C19H19NO4/c1-4-7-20-18(21)6-5-13-12(3)15-8-14-11(2)10-23-16(14)9-17(15)24-19(13)22/h4,8-10H,1,5-7H2,2-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0487 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -5.14943	SlogP: 3.51612	Reactive groups: 0

Topological Properties
Globularity: 0.0442615	Sterimol/B1: 2.03274	Sterimol/B2: 3.26553	Sterimol/B3: 3.9324
Sterimol/B4: 7.11768	Sterimol/L: 19.3192

Surface and Volume Properties
Accessible surface: 593.849	Positive charged surface: 338.621	Negative charged surface: 249.422	Volume: 313.375
Hydrophobic surface: 419.798	Hydrophilic surface: 174.051

Pharmacophoric Properties
Hydrogen bond donors: 1	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.