MMsINC Database Search


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MMsINC code: MMs01381083

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(CC(OCC(=O)N1CCCc2c1cccc2)=O)c1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.818 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.06735	SlogP: 3.20481	Reactive groups: 1

Topological Properties
Globularity: 0.00906517	Sterimol/B1: 2.47588	Sterimol/B2: 2.89193	Sterimol/B3: 3.08424
Sterimol/B4: 7.60119	Sterimol/L: 20.2563

Surface and Volume Properties
Accessible surface: 651.678	Positive charged surface: 418.835	Negative charged surface: 232.843	Volume: 346.875
Hydrophobic surface: 574.5	Hydrophilic surface: 77.178

Pharmacophoric Properties
Hydrogen bond donors: 0	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.