MMsINC Database Search


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MMsINC code: MMs00612557

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(C(=O)c1[nH]c2c(c1C)C(=O)CC(C2)c1ccccc1)C1CCCC1

InChI:

InChI=1/C21H23NO3/c1-13-19-17(22-20(13)21(24)25-16-9-5-6-10-16)11-15(12-18(19)23)14-7-3-2-4-8-14/h2-4,7-8,15-16,22H,5-6,9-12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7599 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -3.70669	SlogP: 4.33519	Reactive groups: 0

Topological Properties
Globularity: 0.049384	Sterimol/B1: 2.12557	Sterimol/B2: 3.48323	Sterimol/B3: 3.95395
Sterimol/B4: 7.86948	Sterimol/L: 18.3366

Surface and Volume Properties
Accessible surface: 613.552	Positive charged surface: 405.598	Negative charged surface: 207.954	Volume: 334.625
Hydrophobic surface: 518.759	Hydrophilic surface: 94.793

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.