MMsINC Database Search


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MMsINC code: MMs00152613

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O=C1N(C(C(C)C)C(=O)Nc2cc(ccc2)C(OC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C21H20N2O5/c1-12(2)17(23-19(25)15-9-4-5-10-16(15)20(23)26)18(24)22-14-8-6-7-13(11-14)21(27)28-3/h4-12,17H,1-3H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3745 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.04364	SlogP: 2.7325	Reactive groups: 0

Topological Properties
Globularity: 0.0479919	Sterimol/B1: 2.31668	Sterimol/B2: 3.76999	Sterimol/B3: 4.30078
Sterimol/B4: 8.20083	Sterimol/L: 19.5458

Surface and Volume Properties
Accessible surface: 636.8	Positive charged surface: 383.834	Negative charged surface: 252.967	Volume: 351.25
Hydrophobic surface: 480.04	Hydrophilic surface: 156.76

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.