MMsINC Database Search


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MMsINC code: MMs00064849

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

Oc1nc(C)c(cc1C(=O)NCc1ccccc1)C(OCC)=O

InChI:

InChI=1/C17H18N2O4/c1-3-23-17(22)13-9-14(16(21)19-11(13)2)15(20)18-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6487 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.01241	SlogP: 2.46872	Reactive groups: 0

Topological Properties
Globularity: 0.0624788	Sterimol/B1: 2.51365	Sterimol/B2: 3.43413	Sterimol/B3: 3.80599
Sterimol/B4: 10.4655	Sterimol/L: 14.5982

Surface and Volume Properties
Accessible surface: 586.726	Positive charged surface: 378.021	Negative charged surface: 208.706	Volume: 299.125
Hydrophobic surface: 427.735	Hydrophilic surface: 158.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.