MMsINC Database Search


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MMsINC code: MMs02880137

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(CCNC(=O)CCC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H19NO3/c20-17(15-7-3-1-4-8-15)11-12-18(21)19-13-14-22-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0025 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.47092	SlogP: 2.8447	Reactive groups: 0

Topological Properties
Globularity: 0.023188	Sterimol/B1: 3.02387	Sterimol/B2: 3.25122	Sterimol/B3: 3.99395
Sterimol/B4: 4.4877	Sterimol/L: 20.3427

Surface and Volume Properties
Accessible surface: 594.128	Positive charged surface: 364.793	Negative charged surface: 229.335	Volume: 298.875
Hydrophobic surface: 511.544	Hydrophilic surface: 82.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.