MMsINC Database Search


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MMsINC code: MMs00807088

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)C)c1cc(ccc1)C(=O)NCCCc1ccccc1

InChI:

InChI=1/C18H19NO3/c1-14(20)22-17-11-5-10-16(13-17)18(21)19-12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13H,6,9,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2563 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.91567	SlogP: 2.97447	Reactive groups: 0

Topological Properties
Globularity: 0.0348894	Sterimol/B1: 2.9378	Sterimol/B2: 3.48413	Sterimol/B3: 3.99585
Sterimol/B4: 5.67379	Sterimol/L: 19.8901

Surface and Volume Properties
Accessible surface: 593.346	Positive charged surface: 348.379	Negative charged surface: 244.966	Volume: 298.875
Hydrophobic surface: 507.174	Hydrophilic surface: 86.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.