MMsINC Database Search


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MMsINC code: MMs01480867

Type: Neutral
Formula: C₂₁H₂₁NO₈

SMILES:

Oc1ccc(cc1)C(OCC(=O)Nc1cc(cc(c1)C(OCC)=O)C(OCC)=O)=O

InChI:

InChI=1/C21H21NO8/c1-3-28-20(26)14-9-15(21(27)29-4-2)11-16(10-14)22-18(24)12-30-19(25)13-5-7-17(23)8-6-13/h5-11,23H,3-4,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8952 kcal/mol

Physical Properties
Molecular Weight: 415.398 g/mol	logS: -4.81897	SlogP: 2.5411	Reactive groups: 0

Topological Properties
Globularity: 0.0215255	Sterimol/B1: 2.57254	Sterimol/B2: 3.13646	Sterimol/B3: 3.4459
Sterimol/B4: 9.9359	Sterimol/L: 21.5196

Surface and Volume Properties
Accessible surface: 745.309	Positive charged surface: 476.347	Negative charged surface: 268.962	Volume: 376
Hydrophobic surface: 485.889	Hydrophilic surface: 259.42

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.