MMsINC Database Search


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MMsINC code: MMs01468550

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O(C(C)C)c1ccc(cc1)C(OCC(=O)Nc1ccc(cc1)C(=O)N(C)C)=O

InChI:

InChI=1/C21H24N2O5/c1-14(2)28-18-11-7-16(8-12-18)21(26)27-13-19(24)22-17-9-5-15(6-10-17)20(25)23(3)4/h5-12,14H,13H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.268 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -4.50798	SlogP: 2.9711	Reactive groups: 0

Topological Properties
Globularity: 0.0248283	Sterimol/B1: 2.79994	Sterimol/B2: 2.91296	Sterimol/B3: 4.57791
Sterimol/B4: 7.52947	Sterimol/L: 21.7694

Surface and Volume Properties
Accessible surface: 702.564	Positive charged surface: 474.823	Negative charged surface: 227.74	Volume: 371
Hydrophobic surface: 534.722	Hydrophilic surface: 167.842

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.