MMsINC Database Search


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MMsINC code: MMs02194938

Type: Neutral
Formula: C₁₉H₂₅NO₄

SMILES:

O(C(=O)c1ccc(nc1)C(OC1CCCCC1)=O)C1CCCCC1

InChI:

InChI=1/C19H25NO4/c21-18(23-15-7-3-1-4-8-15)14-11-12-17(20-13-14)19(22)24-16-9-5-2-6-10-16/h11-13,15-16H,1-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4381 kcal/mol

Physical Properties
Molecular Weight: 331.412 g/mol	logS: -3.9854	SlogP: 4.0606	Reactive groups: 0

Topological Properties
Globularity: 0.035059	Sterimol/B1: 2.40568	Sterimol/B2: 2.54818	Sterimol/B3: 4.33682
Sterimol/B4: 6.10347	Sterimol/L: 20.2102

Surface and Volume Properties
Accessible surface: 625.235	Positive charged surface: 455.208	Negative charged surface: 170.027	Volume: 330
Hydrophobic surface: 546.928	Hydrophilic surface: 78.307

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.