MMsINC Database Search


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MMsINC code: MMs01444650

Type: Neutral
Formula: C₂₁H₂₅NO₇

SMILES:

O(CC)c1cc(ccc1OCC)C(OCC(=O)Nc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C21H25NO7/c1-5-27-17-9-7-14(11-19(17)28-6-2)21(24)29-13-20(23)22-15-8-10-16(25-3)18(12-15)26-4/h7-12H,5-6,13H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.857 kcal/mol

Physical Properties
Molecular Weight: 403.431 g/mol	logS: -4.61898	SlogP: 3.2967	Reactive groups: 0

Topological Properties
Globularity: 0.0166232	Sterimol/B1: 2.56014	Sterimol/B2: 2.98779	Sterimol/B3: 3.59973
Sterimol/B4: 9.27645	Sterimol/L: 20.1303

Surface and Volume Properties
Accessible surface: 743.198	Positive charged surface: 549.742	Negative charged surface: 193.456	Volume: 381.25
Hydrophobic surface: 584.12	Hydrophilic surface: 159.078

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.