MMsINC Database Search


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MMsINC code: MMs03744007

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C)c1ccc(NC(=O)C(NC(=O)Cc2ccccc2)CO)cc1

InChI:

InChI=1/C18H20N2O4/c1-24-15-9-7-14(8-10-15)19-18(23)16(12-21)20-17(22)11-13-5-3-2-4-6-13/h2-10,16,21H,11-12H2,1H3,(H,19,23)(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.234 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.43675	SlogP: 1.35347	Reactive groups: 0

Topological Properties
Globularity: 0.0279918	Sterimol/B1: 3.09924	Sterimol/B2: 3.38898	Sterimol/B3: 3.60881
Sterimol/B4: 5.60349	Sterimol/L: 20.5231

Surface and Volume Properties
Accessible surface: 615.194	Positive charged surface: 410.094	Negative charged surface: 205.1	Volume: 316.125
Hydrophobic surface: 494.383	Hydrophilic surface: 120.811

Pharmacophoric Properties
Hydrogen bond donors: 3	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.