MMsINC Database Search


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MMsINC code: MMs01551208

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(CC)c1cc(ccc1OCCC)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C20H25NO4/c1-4-13-25-18-12-7-15(14-19(18)24-6-3)20(22)21-16-8-10-17(11-9-16)23-5-2/h7-12,14H,4-6,13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6068 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -4.68941	SlogP: 4.5251	Reactive groups: 0

Topological Properties
Globularity: 0.0139193	Sterimol/B1: 2.04757	Sterimol/B2: 2.89383	Sterimol/B3: 2.99115
Sterimol/B4: 10.2326	Sterimol/L: 21.2312

Surface and Volume Properties
Accessible surface: 681.307	Positive charged surface: 467.476	Negative charged surface: 213.832	Volume: 348.375
Hydrophobic surface: 558.248	Hydrophilic surface: 123.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.