MMsINC Database Search


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MMsINC code: MMs00697191

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1)C(OCCCC)=O)c1ccc(cc1C)C

InChI:

InChI=1/C21H25NO4/c1-4-5-11-25-21(24)17-7-6-8-18(13-17)22-20(23)14-26-19-10-9-15(2)12-16(19)3/h6-10,12-13H,4-5,11,14H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5287 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.49201	SlogP: 4.27784	Reactive groups: 0

Topological Properties
Globularity: 0.0143934	Sterimol/B1: 2.88412	Sterimol/B2: 3.34115	Sterimol/B3: 3.72467
Sterimol/B4: 7.88381	Sterimol/L: 22.4046

Surface and Volume Properties
Accessible surface: 695.795	Positive charged surface: 460.164	Negative charged surface: 235.631	Volume: 358.625
Hydrophobic surface: 585.461	Hydrophilic surface: 110.334

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.