MMsINC Database Search


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MMsINC code: MMs01509472

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(C(=O)c1cc2c(cc1)C(=O)N(CCCC)C2=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H19NO5/c1-3-4-11-22-19(24)17-10-7-15(12-18(17)20(22)25)21(26)27-16-8-5-14(6-9-16)13(2)23/h5-10,12H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3774 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.40526	SlogP: 3.5045	Reactive groups: 0

Topological Properties
Globularity: 0.028278	Sterimol/B1: 2.46566	Sterimol/B2: 2.7187	Sterimol/B3: 4.17424
Sterimol/B4: 5.91985	Sterimol/L: 22.3368

Surface and Volume Properties
Accessible surface: 647.595	Positive charged surface: 370.561	Negative charged surface: 277.034	Volume: 342.125
Hydrophobic surface: 475.115	Hydrophilic surface: 172.48

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.