MMsINC Database Search


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MMsINC code: MMs02521249

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1CCN(CC1)C(Oc1ccc(cc1)C(=O)c1ccccc1)=O

InChI:

InChI=1/C18H17NO4/c20-17(14-4-2-1-3-5-14)15-6-8-16(9-7-15)23-18(21)19-10-12-22-13-11-19/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.528 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.83056	SlogP: 2.7486	Reactive groups: 0

Topological Properties
Globularity: 0.0465607	Sterimol/B1: 2.74719	Sterimol/B2: 3.16435	Sterimol/B3: 3.79012
Sterimol/B4: 6.0986	Sterimol/L: 17.0654

Surface and Volume Properties
Accessible surface: 552.938	Positive charged surface: 364.73	Negative charged surface: 188.208	Volume: 294.875
Hydrophobic surface: 477.861	Hydrophilic surface: 75.077

Pharmacophoric Properties
Hydrogen bond donors: 0	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.