MMsINC Database Search


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MMsINC code: MMs03268145

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

OC(C(=O)c1ccc(NC(=O)C)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H18N2O4/c1-11(21)19-15-7-3-13(4-8-15)17(23)18(24)14-5-9-16(10-6-14)20-12(2)22/h3-10,17,23H,1-2H3,(H,19,21)(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.394 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.67405	SlogP: 2.6152	Reactive groups: 0

Topological Properties
Globularity: 0.0570947	Sterimol/B1: 2.17405	Sterimol/B2: 2.92652	Sterimol/B3: 3.76673
Sterimol/B4: 8.40201	Sterimol/L: 17.8638

Surface and Volume Properties
Accessible surface: 579.51	Positive charged surface: 333.869	Negative charged surface: 245.641	Volume: 305.25
Hydrophobic surface: 405.271	Hydrophilic surface: 174.239

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.