MMsINC Database Search


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MMsINC code: MMs00966537

Type: Neutral
Formula: C₂₁H₂₉NO₅

SMILES:

O(C(=O)c1[nH]c2c(C(=O)C(C(OC)=O)C(C2)C)c1C)C1CCCCCCC1

InChI:

InChI=1/C21H29NO5/c1-12-11-15-17(19(23)16(12)20(24)26-3)13(2)18(22-15)21(25)27-14-9-7-5-4-6-8-10-14/h12,14,16,22H,4-11H2,1-3H3/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.126 kcal/mol

Physical Properties
Molecular Weight: 375.465 g/mol	logS: -4.54814	SlogP: 3.75689	Reactive groups: 0

Topological Properties
Globularity: 0.0543128	Sterimol/B1: 1.97501	Sterimol/B2: 4.00281	Sterimol/B3: 4.0283
Sterimol/B4: 6.98862	Sterimol/L: 18.9485

Surface and Volume Properties
Accessible surface: 644.734	Positive charged surface: 478.455	Negative charged surface: 166.279	Volume: 364.625
Hydrophobic surface: 522.77	Hydrophilic surface: 121.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.