MMsINC Database Search


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MMsINC code: MMs01246272

Type: Neutral
Formula: C₂₁H₂₅NO₇

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)NCCc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C21H25NO7/c1-25-15-9-8-14(12-18(15)28-4)10-11-22-19(23)13-29-21(24)20-16(26-2)6-5-7-17(20)27-3/h5-9,12H,10-11,13H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.685 kcal/mol

Physical Properties
Molecular Weight: 403.431 g/mol	logS: -3.97007	SlogP: 2.23667	Reactive groups: 0

Topological Properties
Globularity: 0.0433063	Sterimol/B1: 2.3487	Sterimol/B2: 3.55197	Sterimol/B3: 4.15759
Sterimol/B4: 9.51606	Sterimol/L: 20.7803

Surface and Volume Properties
Accessible surface: 742.113	Positive charged surface: 568.122	Negative charged surface: 173.991	Volume: 383.375
Hydrophobic surface: 626.212	Hydrophilic surface: 115.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.