MMsINC Database Search


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MMsINC code: MMs01415978

Type: Neutral
Formula: C₂₁H₂₅NO₇

SMILES:

O(C)c1cc(OC)ccc1C(OCC(=O)NCCc1cc(OC)c(OC)cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.848 kcal/mol

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

Topological Properties
Globularity: 0.0492982	Sterimol/B1: 2.00924	Sterimol/B2: 4.28815	Sterimol/B3: 5.29116
Sterimol/B4: 8.81739	Sterimol/L: 21.7161

Surface and Volume Properties
Accessible surface: 739.404	Positive charged surface: 581.449	Negative charged surface: 157.956	Volume: 380
Hydrophobic surface: 621.626	Hydrophilic surface: 117.778

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.