MMsINC Database Search


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MMsINC code: MMs00648552

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(C(C(OC(C)C)=O)C)c1ccc(cc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C21H25NO4/c1-15(2)25-21(24)16(3)26-19-11-9-18(10-12-19)20(23)22-14-13-17-7-5-4-6-8-17/h4-12,15-16H,13-14H2,1-3H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7587 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.80056	SlogP: 3.37797	Reactive groups: 0

Topological Properties
Globularity: 0.0333267	Sterimol/B1: 3.2605	Sterimol/B2: 3.99018	Sterimol/B3: 4.08553
Sterimol/B4: 5.27518	Sterimol/L: 22.718

Surface and Volume Properties
Accessible surface: 695.071	Positive charged surface: 423.967	Negative charged surface: 271.104	Volume: 361
Hydrophobic surface: 552.074	Hydrophilic surface: 142.997

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.