MMsINC Database Search


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MMsINC code: MMs00511732

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O=C1N(C(Cc2ccc(NC(=O)C)cc2)C(OCC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C21H20N2O5/c1-3-28-21(27)18(12-14-8-10-15(11-9-14)22-13(2)24)23-19(25)16-6-4-5-7-17(16)20(23)26/h4-11,18H,3,12H2,1-2H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2449 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.70893	SlogP: 2.41537	Reactive groups: 0

Topological Properties
Globularity: 0.0776564	Sterimol/B1: 2.00021	Sterimol/B2: 3.73141	Sterimol/B3: 3.89027
Sterimol/B4: 11.5405	Sterimol/L: 16.9626

Surface and Volume Properties
Accessible surface: 646.252	Positive charged surface: 379.048	Negative charged surface: 267.205	Volume: 353.75
Hydrophobic surface: 492.411	Hydrophilic surface: 153.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.