MMsINC Database Search


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MMsINC code: MMs02507180

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

OC1(c2c(N=C1c1[nH]c3c(cccc3)c1CC(OC)=O)cccc2)CC(OC)=O

InChI:

InChI=1/C22H20N2O5/c1-28-18(25)11-14-13-7-3-5-9-16(13)23-20(14)21-22(27,12-19(26)29-2)15-8-4-6-10-17(15)24-21/h3-10,23,27H,11-12H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.775 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -4.70439	SlogP: 3.07997	Reactive groups: 1

Topological Properties
Globularity: 0.193265	Sterimol/B1: 2.39818	Sterimol/B2: 4.5985	Sterimol/B3: 4.65467
Sterimol/B4: 10.6354	Sterimol/L: 15.3406

Surface and Volume Properties
Accessible surface: 646.071	Positive charged surface: 431.155	Negative charged surface: 211.384	Volume: 363.125
Hydrophobic surface: 548.263	Hydrophilic surface: 97.808

Pharmacophoric Properties
Hydrogen bond donors: 2	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.