MMsINC Database Search


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MMsINC code: MMs02204607

Type: Neutral
Formula: C₂₁H₂₉NO₈

SMILES:

O(C(=O)c1ccc(nc1)C(OC(C(OCCCC)=O)C)=O)C(C(OCCCC)=O)C

InChI:

InChI=1/C21H29NO8/c1-5-7-11-27-18(23)14(3)29-20(25)16-9-10-17(22-13-16)21(26)30-15(4)19(24)28-12-8-6-2/h9-10,13-15H,5-8,11-12H2,1-4H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4875 kcal/mol

Physical Properties
Molecular Weight: 423.462 g/mol	logS: -4.60228	SlogP: 2.8588	Reactive groups: 0

Topological Properties
Globularity: 0.0161571	Sterimol/B1: 2.52238	Sterimol/B2: 3.00842	Sterimol/B3: 3.95219
Sterimol/B4: 8.89353	Sterimol/L: 25.4784

Surface and Volume Properties
Accessible surface: 803.772	Positive charged surface: 554.382	Negative charged surface: 249.39	Volume: 409.125
Hydrophobic surface: 565.082	Hydrophilic surface: 238.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.