MMsINC Database Search


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MMsINC code: MMs00321893

Type: Neutral
Formula: C₂₃H₁₅NO₅

SMILES:

O1c2cc(OC(=O)C)c3c(c2Nc2c1cc(cc2)C)C(=O)c1c(cccc1)C3=O

InChI:

InChI=1/C23H15NO5/c1-11-7-8-15-16(9-11)29-18-10-17(28-12(2)25)19-20(21(18)24-15)23(27)14-6-4-3-5-13(14)22(19)26/h3-10,24H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.073 kcal/mol

Physical Properties
Molecular Weight: 385.375 g/mol	logS: -6.88171	SlogP: 4.54502	Reactive groups: 0

Topological Properties
Globularity: 0.0117118	Sterimol/B1: 2.62704	Sterimol/B2: 3.16804	Sterimol/B3: 6.5057
Sterimol/B4: 6.57282	Sterimol/L: 17.0114

Surface and Volume Properties
Accessible surface: 600.209	Positive charged surface: 350.04	Negative charged surface: 250.17	Volume: 344.125
Hydrophobic surface: 516.832	Hydrophilic surface: 83.377

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: 0

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Ions/Tautomers related molecules: no related molecules available.