MMsINC Database Search


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MMsINC code: MMs00195676

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C)c1cc(ccc1OC)CCN1C(=O)C(CC1=O)Cc1ccccc1

InChI:

InChI=1/C21H23NO4/c1-25-18-9-8-16(13-19(18)26-2)10-11-22-20(23)14-17(21(22)24)12-15-6-4-3-5-7-15/h3-9,13,17H,10-12,14H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9851 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -3.59117	SlogP: 2.86404	Reactive groups: 0

Topological Properties
Globularity: 0.0284354	Sterimol/B1: 2.95882	Sterimol/B2: 3.08248	Sterimol/B3: 5.39904
Sterimol/B4: 6.2433	Sterimol/L: 18.674

Surface and Volume Properties
Accessible surface: 631.179	Positive charged surface: 439.938	Negative charged surface: 191.241	Volume: 348.625
Hydrophobic surface: 554.271	Hydrophilic surface: 76.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.