MMsINC Database Search


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MMsINC code: MMs01457470

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C20H17NO5/c1-12-6-7-17-15(10-19(23)26-18(17)8-12)11-25-20(24)14-4-3-5-16(9-14)21-13(2)22/h3-10H,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2917 kcal/mol

Physical Properties
Molecular Weight: 351.358 g/mol	logS: -5.64003	SlogP: 3.11282	Reactive groups: 0

Topological Properties
Globularity: 0.00619316	Sterimol/B1: 2.51062	Sterimol/B2: 2.73355	Sterimol/B3: 3.17223
Sterimol/B4: 7.17431	Sterimol/L: 19.5386

Surface and Volume Properties
Accessible surface: 619.058	Positive charged surface: 339.72	Negative charged surface: 279.338	Volume: 325.875
Hydrophobic surface: 457.656	Hydrophilic surface: 161.402

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.