MMsINC Database Search


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MMsINC code: MMs02839050

Type: Neutral
Formula: C₁₁H₁₈N₂O₄

SMILES:

O(C)c1c(OC)cc(OCCNN)cc1OC

InChI:

InChI=1/C11H18N2O4/c1-14-9-6-8(17-5-4-13-12)7-10(15-2)11(9)16-3/h6-7,13H,4-5,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4952 kcal/mol

Physical Properties
Molecular Weight: 242.275 g/mol	logS: -1.25769	SlogP: 0.5545	Reactive groups: 0

Topological Properties
Globularity: 0.040255	Sterimol/B1: 2.24736	Sterimol/B2: 2.51826	Sterimol/B3: 3.21003
Sterimol/B4: 9.50649	Sterimol/L: 14.8956

Surface and Volume Properties
Accessible surface: 498.02	Positive charged surface: 429.174	Negative charged surface: 68.8458	Volume: 234.25
Hydrophobic surface: 376.51	Hydrophilic surface: 121.51

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.