MMsINC Database Search


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MMsINC code: MMs02091044

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O(C)c1ccc(cc1)-c1c(C(OCC)=O)c([nH]c1C(=O)C(=O)N1CCCC1)C

InChI:

InChI=1/C21H24N2O5/c1-4-28-21(26)16-13(2)22-18(19(24)20(25)23-11-5-6-12-23)17(16)14-7-9-15(27-3)10-8-14/h7-10,22H,4-6,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.152 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -4.40398	SlogP: 2.98052	Reactive groups: 0

Topological Properties
Globularity: 0.0621495	Sterimol/B1: 2.07145	Sterimol/B2: 5.06204	Sterimol/B3: 5.19903
Sterimol/B4: 9.29276	Sterimol/L: 17.6156

Surface and Volume Properties
Accessible surface: 674.288	Positive charged surface: 487.465	Negative charged surface: 186.823	Volume: 367.625
Hydrophobic surface: 547.635	Hydrophilic surface: 126.653

Pharmacophoric Properties
Hydrogen bond donors: 1	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.