MMsINC Database Search


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MMsINC code: MMs02880740

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)N(CC(=O)NC(Cc1ccccc1)C(OC)=O)C

InChI:

InChI=1/C21H24N2O5/c1-23(21(26)28-15-17-11-7-4-8-12-17)14-19(24)22-18(20(25)27-2)13-16-9-5-3-6-10-16/h3-12,18H,13-15H2,1-2H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0167 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -3.91195	SlogP: 2.42187	Reactive groups: 0

Topological Properties
Globularity: 0.0712574	Sterimol/B1: 3.59582	Sterimol/B2: 3.91444	Sterimol/B3: 4.21521
Sterimol/B4: 9.19265	Sterimol/L: 18.0796

Surface and Volume Properties
Accessible surface: 708.703	Positive charged surface: 473.892	Negative charged surface: 234.811	Volume: 377.125
Hydrophobic surface: 614.43	Hydrophilic surface: 94.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.