MMsINC Database Search


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MMsINC code: MMs00388212

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O(C)c1cc2c(NC=C(C(=O)NCCOC)C2=O)cc1OC

InChI:

InChI=1/C15H18N2O5/c1-20-5-4-16-15(19)10-8-17-11-7-13(22-3)12(21-2)6-9(11)14(10)18/h6-8H,4-5H2,1-3H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2253 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -2.33322	SlogP: 0.9585	Reactive groups: 1

Topological Properties
Globularity: 0.0218441	Sterimol/B1: 2.41056	Sterimol/B2: 3.63756	Sterimol/B3: 4.15728
Sterimol/B4: 7.20576	Sterimol/L: 16.9436

Surface and Volume Properties
Accessible surface: 561.781	Positive charged surface: 450.223	Negative charged surface: 111.558	Volume: 283.75
Hydrophobic surface: 448.075	Hydrophilic surface: 113.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.