MMsINC Database Search


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MMsINC code: MMs01637044

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C21H19NO5/c1-13-8-9-17-16(10-18(23)27-20(17)14(13)2)12-26-19(24)11-22-21(25)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0105 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.76362	SlogP: 2.57904	Reactive groups: 1

Topological Properties
Globularity: 0.00438488	Sterimol/B1: 2.37639	Sterimol/B2: 2.51199	Sterimol/B3: 2.60862
Sterimol/B4: 7.68589	Sterimol/L: 20.6612

Surface and Volume Properties
Accessible surface: 647.576	Positive charged surface: 363.384	Negative charged surface: 284.192	Volume: 343.25
Hydrophobic surface: 502.087	Hydrophilic surface: 145.489

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.