MMsINC Database Search


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MMsINC code: MMs02570425

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(C(C(OCCC)=O)C)c1ccc(cc1)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C21H25NO4/c1-5-13-25-21(24)16(4)26-18-11-9-17(10-12-18)20(23)22-19-8-6-7-14(2)15(19)3/h6-12,16H,5,13H2,1-4H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.488 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.304	SlogP: 4.27624	Reactive groups: 0

Topological Properties
Globularity: 0.0277748	Sterimol/B1: 2.55591	Sterimol/B2: 2.91336	Sterimol/B3: 4.7757
Sterimol/B4: 6.88911	Sterimol/L: 21.1535

Surface and Volume Properties
Accessible surface: 667.869	Positive charged surface: 415.1	Negative charged surface: 252.768	Volume: 357.875
Hydrophobic surface: 551.27	Hydrophilic surface: 116.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.